1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea

C16H17ClN2OS — CID 42993028

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2c(C)cccc2C)cc1Cl
InChIInChI=1S/C16H17ClN2OS/c1-10-5-4-6-11(2)15(10)19-16(21)18-12-7-8-14(20-3)13(17)9-12/h4-9H,1-3H3,(H2,18,19,21)
InChIKeyKHZGUERQRYDZEG-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.77
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea

1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea (PubChem CID 42993028) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
PubChem CID42993028
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2c(C)cccc2C)cc1Cl
InChIInChI=1S/C16H17ClN2OS/c1-10-5-4-6-11(2)15(10)19-16(21)18-12-7-8-14(20-3)13(17)9-12/h4-9H,1-3H3,(H2,18,19,21)
InChIKeyKHZGUERQRYDZEG-UHFFFAOYSA-N
XLogP4.77
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.77
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

1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53489432
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800265
2-N-(3-chloro-4-methoxyphenyl)-3-methylbenzene-1,2-diamine
CID 113333668
N-(3-chloro-4-methoxyphenyl)-2-methoxy-3-methylbenzamide
CID 2993738
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215781
1-(3,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19678008
1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea
CID 23959784
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 100709255

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea (CID 42993028) is 1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea is COc1ccc(NC(=S)Nc2c(C)cccc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is KHZGUERQRYDZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-10-5-4-6-11(2)15(10)19-16(21)18-12-7-8-14(20-3)13(17)9-12/h4-9H,1-3H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea?
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 320.85 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 42993028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).