[(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea

C16H15N5S — CID 5404540

IUPAC[(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C16H15N5S/c17-16(22)20-18-10-15-19-13-8-4-5-9-14(13)21(15)11-12-6-2-1-3-7-12/h1-10H,11H2,(H3,17,20,22)/b18-10-
InChIKeyXIUXTNZSMKXJTQ-ZDLGFXPLSA-N
MW309.40 g/mol
LogP2.25
Rot. Bonds4

About [(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea

[(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea (PubChem CID 5404540) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is [(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea
PubChem CID5404540
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name[(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C16H15N5S/c17-16(22)20-18-10-15-19-13-8-4-5-9-14(13)21(15)11-12-6-2-1-3-7-12/h1-10H,11H2,(H3,17,20,22)/b18-10-
InChIKeyXIUXTNZSMKXJTQ-ZDLGFXPLSA-N
XLogP2.25
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
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-[(1-benzylbenzimidazol-2-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 2858565
[(1-benzylimidazol-2-yl)methylideneamino]thiourea
CID 3034624
[(E)-acridin-9-ylmethylideneamino]thiourea
CID 127261622
2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid
CID 177404071
N-benzyl-1-(1-ethylbenzimidazol-2-yl)methanimine
CID 921503
1-benzyl-N-[(E)-ethylideneamino]benzimidazol-2-amine
CID 23266662
1-benzyl-2-[2-(2-chlorophenyl)ethenyl]benzimidazole
CID 3805871
(E)-1,2-bis(1-benzylbenzimidazol-2-yl)ethene-1,2-diol
CID 3113691
1-benzyl-2-propylbenzimidazole
CID 764560
1-benzyl-2-chlorobenzimidazole
CID 3821987
1-(1-benzylbenzimidazol-2-yl)-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methanimine
CID 3649106
N-[(E)-(1-ethylbenzimidazol-2-yl)methylideneamino]-2-hydroxybenzamide
CID 44791043

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea?
The IUPAC name of [(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea (CID 5404540) is [(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea is NC(=S)N/N=C\c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of [(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea?
The InChIKey is XIUXTNZSMKXJTQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H15N5S/c17-16(22)20-18-10-15-19-13-8-4-5-9-14(13)21(15)11-12-6-2-1-3-7-12/h1-10H,11H2,(H3,17,20,22)/b18-10-.
What are the key properties of [(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea?
[(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea has a molecular weight of 309.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 5404540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).