1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea

C17H17N5O2S — CID 8659494

IUPAC1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)Cn2cnc3ccccc32)c1
InChIInChI=1S/C17H17N5O2S/c1-24-13-6-4-5-12(9-13)19-17(25)21-20-16(23)10-22-11-18-14-7-2-3-8-15(14)22/h2-9,11H,10H2,1H3,(H,20,23)(H2,19,21,25)
InChIKeyBSZHDCKCOZGAOR-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.06
Rot. Bonds4

About 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea

1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea (PubChem CID 8659494) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea
PubChem CID8659494
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)Cn2cnc3ccccc32)c1
InChIInChI=1S/C17H17N5O2S/c1-24-13-6-4-5-12(9-13)19-17(25)21-20-16(23)10-22-11-18-14-7-2-3-8-15(14)22/h2-9,11H,10H2,1H3,(H,20,23)(H2,19,21,25)
InChIKeyBSZHDCKCOZGAOR-UHFFFAOYSA-N
XLogP2.06
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,3-dimethylphenyl)thiourea
CID 8659501
1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8659503
2-(benzimidazol-1-yl)-N-[3-(methylamino)phenyl]acetamide
CID 70918719
1-[[2-(2-methoxyanilino)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8617883
2-(benzimidazol-1-yl)-N-(3-phenylphenyl)acetamide;hydrochloride
CID 66899593
2-(benzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 744841
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 46584174
N-(3-methoxyphenyl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 3597096
O-methyl 2-(benzimidazol-1-yl)ethanethioate
CID 88781568
2-(benzimidazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 70756985
2-(7-bromobenzimidazol-1-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 11440680

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea (CID 8659494) is 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NNC(=O)Cn2cnc3ccccc32)c1.
What is the InChIKey of 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is BSZHDCKCOZGAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-24-13-6-4-5-12(9-13)19-17(25)21-20-16(23)10-22-11-18-14-7-2-3-8-15(14)22/h2-9,11H,10H2,1H3,(H,20,23)(H2,19,21,25).
What are the key properties of 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea?
1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 355.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 8659494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).