1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea

C12H10Cl2N2S2 — CID 970626

IUPAC1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H10Cl2N2S2/c13-9-4-1-5-10(11(9)14)16-12(17)15-7-8-3-2-6-18-8/h1-6H,7H2,(H2,15,16,17)
InChIKeyFUYDIKBGHBWZAE-UHFFFAOYSA-N
MW317.27 g/mol
LogP4.54
Rot. Bonds3

About 1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 970626) has the molecular formula C12H10Cl2N2S2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID970626
Molecular FormulaC12H10Cl2N2S2
Molecular Weight317.27 g/mol
Exact Mass315.97
IUPAC Name1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H10Cl2N2S2/c13-9-4-1-5-10(11(9)14)16-12(17)15-7-8-3-2-6-18-8/h1-6H,7H2,(H2,15,16,17)
InChIKeyFUYDIKBGHBWZAE-UHFFFAOYSA-N
XLogP4.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-N'-(2-thienylmethyl)thiourea
CID 2730105
1-(3-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2059105
1-(5-tert-Butyl-thiophen-2-yl)-3-(2,3-dichloro-phenyl)-urea
CID 44304665
1-(5-tert-Butyl-thiophen-3-yl)-3-(2,3-dichloro-phenyl)-urea
CID 44305055
1-Phenyl-3-(thiophen-2-ylmethyl)thiourea
CID 841821
1-(3-Chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800646
1-(2-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 892696
1-(4-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2257886
N-(2-chlorophenyl)-N'-thien-2-ylurea
CID 3238296
1-(2-Chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639893
N-(2,5-dichlorophenyl)-N'-(2-thienylmethyl)urea
CID 6469164
1-(3-Chlorophenyl)-3-[(3-chlorothiophen-2-yl)methyl]urea
CID 2808135

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 970626) is 1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea is S=C(NCc1cccs1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is FUYDIKBGHBWZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2S2/c13-9-4-1-5-10(11(9)14)16-12(17)15-7-8-3-2-6-18-8/h1-6H,7H2,(H2,15,16,17).
What are the key properties of 1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 317.27 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 970626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).