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

C17H17N5OS — CID 3061161

IUPAC1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H17N5OS/c1-11-5-4-6-12(9-11)18-17(24)22-21-16(23)10-15-19-13-7-2-3-8-14(13)20-15/h2-9H,10H2,1H3,(H,19,20)(H,21,23)(H2,18,22,24)
InChIKeyGYYQPDOVALHNRG-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.43
Rot. Bonds3

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

1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea (PubChem CID 3061161) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea
PubChem CID3061161
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H17N5OS/c1-11-5-4-6-12(9-11)18-17(24)22-21-16(23)10-15-19-13-7-2-3-8-14(13)20-15/h2-9H,10H2,1H3,(H,19,20)(H,21,23)(H2,18,22,24)
InChIKeyGYYQPDOVALHNRG-UHFFFAOYSA-N
XLogP2.43
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111033665
N-(3-methylphenyl)-3-oxo-4H-quinoxaline-2-carboxamide
CID 53016080
N-(1H-benzimidazol-2-yl)-2-(3-methylphenyl)acetamide
CID 62873665
1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea
CID 13196115
2-(1H-benzimidazol-2-yl)-N'-(3-oxo-1-phenylbut-1-enyl)acetohydrazide;hydrochloride
CID 173339592
N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]propanamide
CID 20933779
3-[[3-[[2-(1H-benzimidazol-2-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 70347028
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)propanamide
CID 7756114
1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
CID 842890
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate
CID 34202274

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea (CID 3061161) is 1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)Cc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea?
The InChIKey is GYYQPDOVALHNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-11-5-4-6-12(9-11)18-17(24)22-21-16(23)10-15-19-13-7-2-3-8-14(13)20-15/h2-9H,10H2,1H3,(H,19,20)(H,21,23)(H2,18,22,24).
What are the key properties of 1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea?
1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea has a molecular weight of 339.42 g/mol, XLogP of 2.43, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 3061161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).