1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea

C13H12ClN3O2S2 — CID 972287

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccs1
InChIInChI=1S/C13H12ClN3O2S2/c1-19-10-5-4-8(14)7-9(10)15-13(20)17-16-12(18)11-3-2-6-21-11/h2-7H,1H3,(H,16,18)(H2,15,17,20)
InChIKeyGWJCTZLMKGXUSV-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.04
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea

1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea (PubChem CID 972287) has the molecular formula C13H12ClN3O2S2 and a molecular weight of 341.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
PubChem CID972287
Molecular FormulaC13H12ClN3O2S2
Molecular Weight341.85 g/mol
Exact Mass341.01
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccs1
InChIInChI=1S/C13H12ClN3O2S2/c1-19-10-5-4-8(14)7-9(10)15-13(20)17-16-12(18)11-3-2-6-21-11/h2-7H,1H3,(H,16,18)(H2,15,17,20)
InChIKeyGWJCTZLMKGXUSV-UHFFFAOYSA-N
XLogP3.04
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-Methoxyphenyl)-3-[[oxo(thiophen-2-yl)methyl]amino]thiourea
CID 848930
N-(5-chloro-2-methoxyphenyl)thiophene-2-carboxamide
CID 668921
3-Bromo-N-(5-chloro-2-methoxyphenyl)-2-thiophenecarboxamide
CID 24212609
N-(3-chloro-2-methoxyphenyl)thiophene-2-carboxamide
CID 802968
(2E)-N-(5-chloro-2-methoxyphenyl)-3-(2-thienyl)-2-propenamide
CID 2344391
1-[4-(Difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea
CID 8659557
4-chloro-N-(4-fluoro-2-methoxyphenyl)thiophene-2-carboxamide
CID 178397210
N-(5-chloro-2-methoxyphenyl)-2-(thiophen-2-yl)acetamide
CID 669986
N-[(2-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 817335
Methyl 3-{[(5-chloro-2-methoxyphenyl)carbamothioyl]amino}thiophene-2-carboxylate
CID 2208822
1-(5-Chloro-2-methoxyphenyl)-3-[(5-chlorothiophene-2-carbonyl)amino]urea
CID 2210531
3-[(5-Chloro-2-methoxyphenyl)amino]-1-(2-thienyl)-2-propen-1-one
CID 2210726

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea (CID 972287) is 1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea is COc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccs1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea?
The InChIKey is GWJCTZLMKGXUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S2/c1-19-10-5-4-8(14)7-9(10)15-13(20)17-16-12(18)11-3-2-6-21-11/h2-7H,1H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea has a molecular weight of 341.85 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 972287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).