2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride

C28H36ClN9S2 — CID 88789026

IUPAC2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride
SMILESCC/N=C(\N)Nc1nc(CSCCCN/C(=N/C/C=C/c2ccc(NCc3ccccc3)cc2)NC#N)cs1.Cl
InChIInChI=1S/C28H35N9S2.ClH/c1-2-31-26(30)37-28-36-25(20-39-28)19-38-17-7-16-33-27(35-21-29)32-15-6-10-22-11-13-24(14-12-22)34-18-23-8-4-3-5-9-23;/h3-6,8-14,20,34H,2,7,15-19H2,1H3,(H2,32,33,35)(H3,30,31,36,37);1H/b10-6+;
InChIKeyLJACISDBBNDNFY-AAGWESIMSA-N
MW598.25 g/mol
LogP5.28
Rot. Bonds14

About 2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride

2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride (PubChem CID 88789026) has the molecular formula C28H36ClN9S2 and a molecular weight of 598.25 g/mol. Its IUPAC name is 2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride
PubChem CID88789026
Molecular FormulaC28H36ClN9S2
Molecular Weight598.25 g/mol
Exact Mass597.22
IUPAC Name2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride
SMILESCC/N=C(\N)Nc1nc(CSCCCN/C(=N/C/C=C/c2ccc(NCc3ccccc3)cc2)NC#N)cs1.Cl
InChIInChI=1S/C28H35N9S2.ClH/c1-2-31-26(30)37-28-36-25(20-39-28)19-38-17-7-16-33-27(35-21-29)32-15-6-10-22-11-13-24(14-12-22)34-18-23-8-4-3-5-9-23;/h3-6,8-14,20,34H,2,7,15-19H2,1H3,(H2,32,33,35)(H3,30,31,36,37);1H/b10-6+;
InChIKeyLJACISDBBNDNFY-AAGWESIMSA-N
XLogP5.28
TPSA135.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.25
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride
CID 173443669
(Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
CID 88701578
(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820654
1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine
CID 110182152
1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 10554697
1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 154233227
1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine
CID 54113117
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea
CID 88725276
1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 21298796
2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 21298797
1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
CID 21298867

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride (CID 88789026) is 2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride is CC/N=C(\N)Nc1nc(CSCCCN/C(=N/C/C=C/c2ccc(NCc3ccccc3)cc2)NC#N)cs1.Cl.
What is the InChIKey of 2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride?
The InChIKey is LJACISDBBNDNFY-AAGWESIMSA-N. The full InChI is InChI=1S/C28H35N9S2.ClH/c1-2-31-26(30)37-28-36-25(20-39-28)19-38-17-7-16-33-27(35-21-29)32-15-6-10-22-11-13-24(14-12-22)34-18-23-8-4-3-5-9-23;/h3-6,8-14,20,34H,2,7,15-19H2,1H3,(H2,32,33,35)(H3,30,31,36,37);1H/b10-6+;.
What are the key properties of 2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride?
2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride has a molecular weight of 598.25 g/mol, XLogP of 5.28, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(benzylamino)phenyl]prop-2-enyl]-1-cyano-3-[3-[[2-[(N'-ethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propyl]guanidine;hydrochloride is sourced from PubChem (CID 88789026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).