1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea

C18H21ClN2S — CID 3380711

IUPAC1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
SMILESCC(C)CN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN2S/c1-14(2)12-21(13-15-6-4-3-5-7-15)18(22)20-17-10-8-16(19)9-11-17/h3-11,14H,12-13H2,1-2H3,(H,20,22)
InChIKeyLLFNXLORKQAUCZ-UHFFFAOYSA-N
MW332.90 g/mol
LogP5.20
Rot. Bonds5

About 1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea

1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea (PubChem CID 3380711) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
PubChem CID3380711
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
SMILESCC(C)CN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN2S/c1-14(2)12-21(13-15-6-4-3-5-7-15)18(22)20-17-10-8-16(19)9-11-17/h3-11,14H,12-13H2,1-2H3,(H,20,22)
InChIKeyLLFNXLORKQAUCZ-UHFFFAOYSA-N
XLogP5.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.90
LogP ≤ 55.20
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-bis(2-methylpropyl)thiourea
CID 2386179
1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
CID 2521922
1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea
CID 13018270
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-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 4110555
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea
CID 3247846
1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea
CID 4911755

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea (CID 3380711) is 1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea is CC(C)CN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea?
The InChIKey is LLFNXLORKQAUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2S/c1-14(2)12-21(13-15-6-4-3-5-7-15)18(22)20-17-10-8-16(19)9-11-17/h3-11,14H,12-13H2,1-2H3,(H,20,22).
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea?
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea has a molecular weight of 332.90 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea is sourced from PubChem (CID 3380711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).