1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea

C16H17N5OS — CID 2474342

IUPAC1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NNc1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N5OS/c1-2-22-14-10-6-5-9-13(14)19-16(23)21-20-15-17-11-7-3-4-8-12(11)18-15/h3-10H,2H2,1H3,(H2,17,18,20)(H2,19,21,23)
InChIKeySVMTZKFPTCBYHQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.28
Rot. Bonds5

About 1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea

1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea (PubChem CID 2474342) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea
PubChem CID2474342
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NNc1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N5OS/c1-2-22-14-10-6-5-9-13(14)19-16(23)21-20-15-17-11-7-3-4-8-12(11)18-15/h3-10H,2H2,1H3,(H2,17,18,20)(H2,19,21,23)
InChIKeySVMTZKFPTCBYHQ-UHFFFAOYSA-N
XLogP3.28
TPSA74.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_G(5)', '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-(1H-benzimidazol-2-yl)-3-(2-ethoxyphenyl)propanamide
CID 35808218
1-(4,6-dimethylpyrimidin-2-yl)-3-(2-ethoxyphenyl)thiourea
CID 19678089
N-(1H-benzimidazol-2-yl)-3-ethoxynaphthalene-2-carboxamide
CID 24505737
N'-(1H-benzimidazol-2-yl)acetohydrazide
CID 14088792
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16539497
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea
CID 177377918
1-(2-ethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652810
N-(1H-benzimidazol-2-yl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 27649615
1-(2-ethoxyphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23938189
1-(2-ethoxyphenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512967

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea (CID 2474342) is 1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NNc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea?
The InChIKey is SVMTZKFPTCBYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-2-22-14-10-6-5-9-13(14)19-16(23)21-20-15-17-11-7-3-4-8-12(11)18-15/h3-10H,2H2,1H3,(H2,17,18,20)(H2,19,21,23).
What are the key properties of 1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea?
1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea has a molecular weight of 327.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylamino)-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 2474342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).