1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea

C13H19ClN2OS — CID 100709255

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H19ClN2OS/c1-5-13(2,3)16-12(18)15-9-6-7-11(17-4)10(14)8-9/h6-8H,5H2,1-4H3,(H2,15,16,18)
InChIKeyHDJQSYHHPGPETC-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.82
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea

1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea (PubChem CID 100709255) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
PubChem CID100709255
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H19ClN2OS/c1-5-13(2,3)16-12(18)15-9-6-7-11(17-4)10(14)8-9/h6-8H,5H2,1-4H3,(H2,15,16,18)
InChIKeyHDJQSYHHPGPETC-UHFFFAOYSA-N
XLogP3.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.82
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-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652794
1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652777
1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652237
1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652823
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10245038
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
CID 42993028
1-(3-chloro-4-methoxyphenyl)-3-(2-ethyl-2-hydroxybutyl)urea
CID 110919114
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide
CID 4958993
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53489432

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea (CID 100709255) is 1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea is CCC(C)(C)NC(=S)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
The InChIKey is HDJQSYHHPGPETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-5-13(2,3)16-12(18)15-9-6-7-11(17-4)10(14)8-9/h6-8H,5H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea?
1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea has a molecular weight of 286.83 g/mol, XLogP of 3.82, 4 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-methylbutan-2-yl)thiourea is sourced from PubChem (CID 100709255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).