1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea

C12H10ClN3OS2 — CID 848929

IUPAC1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C12H10ClN3OS2/c13-8-3-5-9(6-4-8)14-12(18)16-15-11(17)10-2-1-7-19-10/h1-7H,(H,15,17)(H2,14,16,18)
InChIKeyMQTNFBSSJBEYNX-UHFFFAOYSA-N
MW311.82 g/mol
LogP3.03
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea

1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea (PubChem CID 848929) has the molecular formula C12H10ClN3OS2 and a molecular weight of 311.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
PubChem CID848929
Molecular FormulaC12H10ClN3OS2
Molecular Weight311.82 g/mol
Exact Mass311.00
IUPAC Name1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C12H10ClN3OS2/c13-8-3-5-9(6-4-8)14-12(18)16-15-11(17)10-2-1-7-19-10/h1-7H,(H,15,17)(H2,14,16,18)
InChIKeyMQTNFBSSJBEYNX-UHFFFAOYSA-N
XLogP3.03
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 53.03
H-Bond Donors ≤ 53
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-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 18708934
N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1342504
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1117998
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
1-(3-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 8000996
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
N'-[2-(4-chlorophenyl)acetyl]thiophene-2-carbohydrazide
CID 809192
N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]thiophene-2-carboxamide
CID 18273574
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 94151005
N-[3-(4-chloroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499773
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]acetamide
CID 809220
2-oxo-N-phenyl-2-[2-(thiophene-2-carbonyl)hydrazinyl]acetamide
CID 171982887

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea (CID 848929) is 1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea?
The InChIKey is MQTNFBSSJBEYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS2/c13-8-3-5-9(6-4-8)14-12(18)16-15-11(17)10-2-1-7-19-10/h1-7H,(H,15,17)(H2,14,16,18).
What are the key properties of 1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea?
1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea has a molecular weight of 311.82 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 848929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).