1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea

C16H17ClN2O2S — CID 54785560

IUPAC1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
SMILESCOc1cc(Cl)c(CNC(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C16H17ClN2O2S/c1-20-14-8-11(13(17)9-15(14)21-2)10-18-16(22)19-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,18,19,22)
InChIKeyVOKXDBFSGQFKRI-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.84
Rot. Bonds5

About 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea

1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea (PubChem CID 54785560) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
PubChem CID54785560
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
SMILESCOc1cc(Cl)c(CNC(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C16H17ClN2O2S/c1-20-14-8-11(13(17)9-15(14)21-2)10-18-16(22)19-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,18,19,22)
InChIKeyVOKXDBFSGQFKRI-UHFFFAOYSA-N
XLogP3.84
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
CID 54785745
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 54785753
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-fluorobenzamide
CID 54785477
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591102
3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate
CID 54785804
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine
CID 2200147
4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
CID 54785834
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
CID 54785731
1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea
CID 154799805

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea (CID 54785560) is 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea is COc1cc(Cl)c(CNC(=S)Nc2ccccc2)cc1OC.
What is the InChIKey of 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is VOKXDBFSGQFKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-20-14-8-11(13(17)9-15(14)21-2)10-18-16(22)19-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea?
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 336.84 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 54785560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).