1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea

C16H12Cl2N2OS — CID 2732430

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea
SMILESO=C(NCc1csc2ccccc12)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2N2OS/c17-11-5-12(18)7-13(6-11)20-16(21)19-8-10-9-22-15-4-2-1-3-14(10)15/h1-7,9H,8H2,(H2,19,20,21)
InChIKeyOWYUMCRPQUVPDN-UHFFFAOYSA-N
MW351.26 g/mol
LogP5.53
Rot. Bonds3

About 1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea

1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea (PubChem CID 2732430) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea
PubChem CID2732430
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea
SMILESO=C(NCc1csc2ccccc12)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2N2OS/c17-11-5-12(18)7-13(6-11)20-16(21)19-8-10-9-22-15-4-2-1-3-14(10)15/h1-7,9H,8H2,(H2,19,20,21)
InChIKeyOWYUMCRPQUVPDN-UHFFFAOYSA-N
XLogP5.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Chlorophenyl)-3-(3-thiophen-3-ylphenyl)urea
CID 135376124
1-(4-Chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea
CID 135376391
1-(4-Chlorophenyl)-3-(4-phenylthiophen-2-yl)urea
CID 155436645
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-N'-(1-naphthyl)urea
CID 2811659
1-[2-[1-Benzothiophen-2-ylmethyl(methyl)amino]ethyl]-3-(3-chlorophenyl)imidazolidin-2-one
CID 45271760
4-(2-chlorophenyl)-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 57325681
4-(4-chlorophenyl)-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 57325683
N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 155516839
4-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 155568207
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-N'-phenylurea
CID 2811658
N-(1-benzothiophen-3-yl)-N'-(3-chloro-4-fluorophenyl)urea
CID 2816295
1-[2-(1-Benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea
CID 2732362

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea (CID 2732430) is 1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea is O=C(NCc1csc2ccccc12)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea?
The InChIKey is OWYUMCRPQUVPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c17-11-5-12(18)7-13(6-11)20-16(21)19-8-10-9-22-15-4-2-1-3-14(10)15/h1-7,9H,8H2,(H2,19,20,21).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea?
1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea has a molecular weight of 351.26 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 2732430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).