3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea

C11H15ClN2S — CID 8669365

IUPAC3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
SMILESCC(C)N(C)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2S/c1-8(2)14(3)11(15)13-10-6-4-9(12)5-7-10/h4-8H,1-3H3,(H,13,15)
InChIKeyJPIABIKSXOXWHW-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.38
Rot. Bonds2

About 3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea

3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea (PubChem CID 8669365) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
PubChem CID8669365
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
SMILESCC(C)N(C)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2S/c1-8(2)14(3)11(15)13-10-6-4-9(12)5-7-10/h4-8H,1-3H3,(H,13,15)
InChIKeyJPIABIKSXOXWHW-UHFFFAOYSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.38
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

3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
CID 2386179
3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
CID 8627705
1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine
CID 154377880
N-(4-chlorophenyl)-2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]acetamide
CID 8816054
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea
CID 134095480
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
CID 8742338
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
CID 8769838

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea (CID 8669365) is 3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea is CC(C)N(C)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea?
The InChIKey is JPIABIKSXOXWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-8(2)14(3)11(15)13-10-6-4-9(12)5-7-10/h4-8H,1-3H3,(H,13,15).
What are the key properties of 3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea?
3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea has a molecular weight of 242.78 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea is sourced from PubChem (CID 8669365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).