N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide

C15H11BrN4OS — CID 110522965

IUPACN-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESO=C(N/N=C\c1cccc(Br)c1)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C15H11BrN4OS/c16-11-3-1-2-9(6-11)8-17-20-14(21)10-4-5-12-13(7-10)19-15(22)18-12/h1-8H,(H,20,21)(H2,18,19,22)/b17-8-
InChIKeyKHMAHGLBFQJMJK-IUXPMGMMSA-N
MW375.25 g/mol
LogP3.75
Rot. Bonds3

About N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide

N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 110522965) has the molecular formula C15H11BrN4OS and a molecular weight of 375.25 g/mol. Its IUPAC name is N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID110522965
Molecular FormulaC15H11BrN4OS
Molecular Weight375.25 g/mol
Exact Mass373.98
IUPAC NameN-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESO=C(N/N=C\c1cccc(Br)c1)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C15H11BrN4OS/c16-11-3-1-2-9(6-11)8-17-20-14(21)10-4-5-12-13(7-10)19-15(22)18-12/h1-8H,(H,20,21)(H2,18,19,22)/b17-8-
InChIKeyKHMAHGLBFQJMJK-IUXPMGMMSA-N
XLogP3.75
TPSA73.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-pyridin-4-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522961
N-[(3-bromophenyl)methylideneamino]-3-hydroxybenzamide
CID 2695972
4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 42995119
N-[(E)-(3-bromophenyl)methylideneamino]-3-fluorobenzamide
CID 5332626
2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522957
N-[(3-bromophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 171134385
4-[(4-bromobenzoyl)amino]-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 19578867
N-[(Z)-furan-2-ylmethylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522943
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 136874336
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
4-(benzenesulfonamido)-N-[(3-bromophenyl)methylideneamino]benzamide
CID 4620480
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (CID 110522965) is N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is O=C(N/N=C\c1cccc(Br)c1)c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is KHMAHGLBFQJMJK-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H11BrN4OS/c16-11-3-1-2-9(6-11)8-17-20-14(21)10-4-5-12-13(7-10)19-15(22)18-12/h1-8H,(H,20,21)(H2,18,19,22)/b17-8-.
What are the key properties of N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 375.25 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 110522965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).