1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea

C12H17ClN2S — CID 17263472

IUPAC1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
SMILESCCC(C)NC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H17ClN2S/c1-4-9(3)14-12(16)15-10-6-5-8(2)11(13)7-10/h5-7,9H,4H2,1-3H3,(H2,14,15,16)
InChIKeyWBZDEVDLINUWOI-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.73
Rot. Bonds3

About 1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea

1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea (PubChem CID 17263472) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
PubChem CID17263472
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
SMILESCCC(C)NC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H17ClN2S/c1-4-9(3)14-12(16)15-10-6-5-8(2)11(13)7-10/h5-7,9H,4H2,1-3H3,(H2,14,15,16)
InChIKeyWBZDEVDLINUWOI-UHFFFAOYSA-N
XLogP3.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652794
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
CID 8678334
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
CID 7943536
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea?
The IUPAC name of 1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea (CID 17263472) is 1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea is CCC(C)NC(=S)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea?
The InChIKey is WBZDEVDLINUWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-4-9(3)14-12(16)15-10-6-5-8(2)11(13)7-10/h5-7,9H,4H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea?
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea has a molecular weight of 256.80 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea is sourced from PubChem (CID 17263472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).