1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea

C13H19ClN2S — CID 115587742

IUPAC1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2S/c1-9(2)15-13(17)16(4)10(3)11-6-5-7-12(14)8-11/h5-10H,1-4H3,(H,15,17)
InChIKeyVAIVZTUGYATUNU-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.62
Rot. Bonds3

About 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea

1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea (PubChem CID 115587742) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea
PubChem CID115587742
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2S/c1-9(2)15-13(17)16(4)10(3)11-6-5-7-12(14)8-11/h5-10H,1-4H3,(H,15,17)
InChIKeyVAIVZTUGYATUNU-UHFFFAOYSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62984154
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide
CID 62983984
N-[1-(3-chlorophenyl)ethyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62852041
N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide
CID 116655792
1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea
CID 47306886
4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992749
(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 107566911
N-[1-(3-chlorophenyl)ethyl]-2-(ethylamino)-N,2-dimethylpropanamide
CID 62836468
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea (CID 115587742) is 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea is CC(C)NC(=S)N(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea?
The InChIKey is VAIVZTUGYATUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-9(2)15-13(17)16(4)10(3)11-6-5-7-12(14)8-11/h5-10H,1-4H3,(H,15,17).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea?
1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea has a molecular weight of 270.83 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea is sourced from PubChem (CID 115587742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).