1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride

C28H35ClN8OS2 — CID 173443669

IUPAC1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride
SMILESCCC/N=C(\N)Nc1nc(CSCCN/C(=N/CC=Cc2ccc(OCc3ccccc3)cc2)NC#N)cs1.Cl
InChIInChI=1S/C28H34N8OS2.ClH/c1-2-14-31-26(30)36-28-35-24(20-39-28)19-38-17-16-33-27(34-21-29)32-15-6-9-22-10-12-25(13-11-22)37-18-23-7-4-3-5-8-23;/h3-13,20H,2,14-19H2,1H3,(H2,32,33,34)(H3,30,31,35,36);1H
InChIKeyPHSPXUIFJAHMSF-UHFFFAOYSA-N
MW599.23 g/mol
LogP5.24
Rot. Bonds14

About 1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride

1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride (PubChem CID 173443669) has the molecular formula C28H35ClN8OS2 and a molecular weight of 599.23 g/mol. Its IUPAC name is 1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride
PubChem CID173443669
Molecular FormulaC28H35ClN8OS2
Molecular Weight599.23 g/mol
Exact Mass598.21
IUPAC Name1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride
SMILESCCC/N=C(\N)Nc1nc(CSCCN/C(=N/CC=Cc2ccc(OCc3ccccc3)cc2)NC#N)cs1.Cl
InChIInChI=1S/C28H34N8OS2.ClH/c1-2-14-31-26(30)36-28-35-24(20-39-28)19-38-17-16-33-27(34-21-29)32-15-6-9-22-10-12-25(13-11-22)37-18-23-7-4-3-5-8-23;/h3-13,20H,2,14-19H2,1H3,(H2,32,33,34)(H3,30,31,35,36);1H
InChIKeyPHSPXUIFJAHMSF-UHFFFAOYSA-N
XLogP5.24
TPSA132.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.23
LogP ≤ 55.24
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride?
The IUPAC name of 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) is 1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride.
What is the SMILES notation for 1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride?
The canonical SMILES for 1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride is CCC/N=C(\N)Nc1nc(CSCCN/C(=N/CC=Cc2ccc(OCc3ccccc3)cc2)NC#N)cs1.Cl.
What is the InChIKey of 1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride?
The InChIKey is PHSPXUIFJAHMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8OS2.ClH/c1-2-14-31-26(30)36-28-35-24(20-39-28)19-38-17-16-33-27(34-21-29)32-15-6-9-22-10-12-25(13-11-22)37-18-23-7-4-3-5-8-23;/h3-13,20H,2,14-19H2,1H3,(H2,32,33,34)(H3,30,31,35,36);1H.
What are the key properties of 1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride?
1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride has a molecular weight of 599.23 g/mol, XLogP of 5.24, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-(4-phenylmethoxyphenyl)prop-2-enyl]-3-[2-[[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine;hydrochloride is sourced from PubChem (CID 173443669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).