1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea

C21H19ClN2O2S2 — CID 146533118

IUPAC1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2sc(C)cc2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN2O2S2/c1-13-11-18(19(25)15-5-7-16(22)8-6-15)20(28-13)24-21(27)23-12-14-3-9-17(26-2)10-4-14/h3-11H,12H2,1-2H3,(H2,23,24,27)
InChIKeyLGNQHJNYRKJGFJ-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.44
Rot. Bonds6

About 1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 146533118) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID146533118
Molecular FormulaC21H19ClN2O2S2
Molecular Weight430.98 g/mol
Exact Mass430.06
IUPAC Name1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2sc(C)cc2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN2O2S2/c1-13-11-18(19(25)15-5-7-16(22)8-6-15)20(28-13)24-21(27)23-12-14-3-9-17(26-2)10-4-14/h3-11H,12H2,1-2H3,(H2,23,24,27)
InChIKeyLGNQHJNYRKJGFJ-UHFFFAOYSA-N
XLogP5.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide
CID 11022677
methyl 5-methyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 4507962
1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 74227845
1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086011
1-N-[(4-chlorophenyl)methyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109047359
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
2-[(4-methoxybenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 760013
methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878223
1-[(4-chlorophenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 46699791

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 146533118) is 1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2sc(C)cc2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is LGNQHJNYRKJGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S2/c1-13-11-18(19(25)15-5-7-16(22)8-6-15)20(28-13)24-21(27)23-12-14-3-9-17(26-2)10-4-14/h3-11H,12H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 430.98 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 146533118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).