3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea

C20H23ClN2S — CID 9283855

IUPAC3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
SMILESCC(C)c1ccc(CN(C(=S)Nc2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C20H23ClN2S/c1-14(2)16-5-3-15(4-6-16)13-23(19-11-12-19)20(24)22-18-9-7-17(21)8-10-18/h3-10,14,19H,11-13H2,1-2H3,(H,22,24)
InChIKeyLZXFOISYRHYFPK-UHFFFAOYSA-N
MW358.94 g/mol
LogP5.82
Rot. Bonds5

About 3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea

3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea (PubChem CID 9283855) has the molecular formula C20H23ClN2S and a molecular weight of 358.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
PubChem CID9283855
Molecular FormulaC20H23ClN2S
Molecular Weight358.94 g/mol
Exact Mass358.13
IUPAC Name3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
SMILESCC(C)c1ccc(CN(C(=S)Nc2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C20H23ClN2S/c1-14(2)16-5-3-15(4-6-16)13-23(19-11-12-19)20(24)22-18-9-7-17(21)8-10-18/h3-10,14,19H,11-13H2,1-2H3,(H,22,24)
InChIKeyLZXFOISYRHYFPK-UHFFFAOYSA-N
XLogP5.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.94
LogP ≤ 55.82
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-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 9283871
1-cyclopentyl-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 3369865
4-chloro-N-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 9479104
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8684407
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-propan-2-ylphenyl)thiourea
CID 8681124
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8683147
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 31784566
N-cyclopropyl-2-(methylamino)-N-[(4-propan-2-ylphenyl)methyl]acetamide;hydrochloride
CID 119693001

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea (CID 9283855) is 3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea is CC(C)c1ccc(CN(C(=S)Nc2ccc(Cl)cc2)C2CC2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The InChIKey is LZXFOISYRHYFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2S/c1-14(2)16-5-3-15(4-6-16)13-23(19-11-12-19)20(24)22-18-9-7-17(21)8-10-18/h3-10,14,19H,11-13H2,1-2H3,(H,22,24).
What are the key properties of 3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea?
3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea has a molecular weight of 358.94 g/mol, XLogP of 5.82, 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-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea is sourced from PubChem (CID 9283855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).