1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea

C18H21ClN2S — CID 13018270

IUPAC1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea
SMILESCCC(C)N(Cc1ccc(Cl)cc1)C(=S)Nc1ccccc1
InChIInChI=1S/C18H21ClN2S/c1-3-14(2)21(13-15-9-11-16(19)12-10-15)18(22)20-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,20,22)
InChIKeyVLPJUFZZXQIIKJ-UHFFFAOYSA-N
MW332.90 g/mol
LogP5.34
Rot. Bonds5

About 1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea

1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea (PubChem CID 13018270) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea
PubChem CID13018270
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea
SMILESCCC(C)N(Cc1ccc(Cl)cc1)C(=S)Nc1ccccc1
InChIInChI=1S/C18H21ClN2S/c1-3-14(2)21(13-15-9-11-16(19)12-10-15)18(22)20-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,20,22)
InChIKeyVLPJUFZZXQIIKJ-UHFFFAOYSA-N
XLogP5.34
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 ≤ 55.34
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-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea
CID 143030440
1-benzyl-1-(1-cyclopropylethyl)-3-phenylthiourea
CID 14893622
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea
CID 3247846
3-amino-N-butan-2-yl-N-[(4-chlorophenyl)methyl]propanamide
CID 112501851
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727597
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
benzyl(butan-2-yl)carbamic acid
CID 18954164
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 9283855
1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
CID 2521922
(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid
CID 11792903

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea (CID 13018270) is 1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea is CCC(C)N(Cc1ccc(Cl)cc1)C(=S)Nc1ccccc1.
What is the InChIKey of 1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea?
The InChIKey is VLPJUFZZXQIIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2S/c1-3-14(2)21(13-15-9-11-16(19)12-10-15)18(22)20-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,20,22).
What are the key properties of 1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea?
1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea has a molecular weight of 332.90 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 13018270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).