3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea

C15H23ClN2S — CID 2386179

IUPAC3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
SMILESCC(C)CN(CC(C)C)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2S/c1-11(2)9-18(10-12(3)4)15(19)17-14-7-5-13(16)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)
InChIKeyQTOXMZNPZDSWIQ-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.65
Rot. Bonds5

About 3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea

3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea (PubChem CID 2386179) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
PubChem CID2386179
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
SMILESCC(C)CN(CC(C)C)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2S/c1-11(2)9-18(10-12(3)4)15(19)17-14-7-5-13(16)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)
InChIKeyQTOXMZNPZDSWIQ-UHFFFAOYSA-N
XLogP4.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.65
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-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
methyl 4-[bis(2-methylpropyl)carbamothioylamino]benzoate
CID 726370
3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
CID 8669365
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
CID 19653231
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
CID 19652992
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea
CID 4558258
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea
CID 134095480

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea (CID 2386179) is 3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea is CC(C)CN(CC(C)C)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea?
The InChIKey is QTOXMZNPZDSWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-11(2)9-18(10-12(3)4)15(19)17-14-7-5-13(16)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,17,19).
What are the key properties of 3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea?
3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea has a molecular weight of 298.88 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea is sourced from PubChem (CID 2386179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).