5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide

C20H25N7OS2 — CID 165118021

IUPAC5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(SCCN=C(N)N)cc3)s2)CC1
InChIInChI=1S/C20H25N7OS2/c21-19(22)25-9-12-29-15-3-1-14(2-4-15)26-18(28)17-6-5-16(30-17)13-7-10-27(11-8-13)20(23)24/h1-7H,8-12H2,(H3,23,24)(H,26,28)(H4,21,22,25)
InChIKeyUDZHDQPAGURFBG-UHFFFAOYSA-N
MW443.60 g/mol
LogP2.35
Rot. Bonds7

About 5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide

5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide (PubChem CID 165118021) has the molecular formula C20H25N7OS2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide
PubChem CID165118021
Molecular FormulaC20H25N7OS2
Molecular Weight443.60 g/mol
Exact Mass443.16
IUPAC Name5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(SCCN=C(N)N)cc3)s2)CC1
InChIInChI=1S/C20H25N7OS2/c21-19(22)25-9-12-29-15-3-1-14(2-4-15)26-18(28)17-6-5-16(30-17)13-7-10-27(11-8-13)20(23)24/h1-7H,8-12H2,(H3,23,24)(H,26,28)(H4,21,22,25)
InChIKeyUDZHDQPAGURFBG-UHFFFAOYSA-N
XLogP2.35
TPSA146.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175769459
1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 166477142
N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175769521
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide
CID 165118952
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide
CID 165118071
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-chlorophenyl]-3-chlorobenzamide
CID 165118527
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide
CID 165118610
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-methylbenzamide
CID 165118340
N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 166477135
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide
CID 165118808
tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118479
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide
CID 165119238

Frequently Asked Questions

What is the IUPAC name of 5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide (CID 165118021) is 5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide is [H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(SCCN=C(N)N)cc3)s2)CC1.
What is the InChIKey of 5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide?
The InChIKey is UDZHDQPAGURFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OS2/c21-19(22)25-9-12-29-15-3-1-14(2-4-15)26-18(28)17-6-5-16(30-17)13-7-10-27(11-8-13)20(23)24/h1-7H,8-12H2,(H3,23,24)(H,26,28)(H4,21,22,25).
What are the key properties of 5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide?
5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 2.35, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 165118021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).