N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide

C14H11N5OS — CID 110522961

IUPACN-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESO=C(N/N=C\c1ccncc1)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C14H11N5OS/c20-13(19-16-8-9-3-5-15-6-4-9)10-1-2-11-12(7-10)18-14(21)17-11/h1-8H,(H,19,20)(H2,17,18,21)/b16-8-
InChIKeySIBFAKXUJKTXQA-PXNMLYILSA-N
MW297.34 g/mol
LogP2.38
Rot. Bonds3

About N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide

N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 110522961) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID110522961
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC NameN-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESO=C(N/N=C\c1ccncc1)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C14H11N5OS/c20-13(19-16-8-9-3-5-15-6-4-9)10-1-2-11-12(7-10)18-14(21)17-11/h1-8H,(H,19,20)(H2,17,18,21)/b16-8-
InChIKeySIBFAKXUJKTXQA-PXNMLYILSA-N
XLogP2.38
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522965
2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522957
N-[(Z)-furan-2-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522943
3-hydroxy-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6911445
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 136874336
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
4-amino-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 5391862
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522852
3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide
CID 2185358
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522825
3-(4-fluorophenyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 761755

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (CID 110522961) is N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is O=C(N/N=C\c1ccncc1)c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is SIBFAKXUJKTXQA-PXNMLYILSA-N. The full InChI is InChI=1S/C14H11N5OS/c20-13(19-16-8-9-3-5-15-6-4-9)10-1-2-11-12(7-10)18-14(21)17-11/h1-8H,(H,19,20)(H2,17,18,21)/b16-8-.
What are the key properties of N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 297.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 110522961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).