1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea

C18H21ClN2S — CID 4036004

IUPAC1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C18H21ClN2S/c1-4-12(2)14-8-10-15(11-9-14)20-18(22)21-17-7-5-6-16(19)13(17)3/h5-12H,4H2,1-3H3,(H2,20,21,22)
InChIKeyWYSVBGFWDBRXKD-UHFFFAOYSA-N
MW332.90 g/mol
LogP5.97
Rot. Bonds4

About 1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea

1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea (PubChem CID 4036004) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea
PubChem CID4036004
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C18H21ClN2S/c1-4-12(2)14-8-10-15(11-9-14)20-18(22)21-17-7-5-6-16(19)13(17)3/h5-12H,4H2,1-3H3,(H2,20,21,22)
InChIKeyWYSVBGFWDBRXKD-UHFFFAOYSA-N
XLogP5.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.90
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 17284164
1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636973
1-[2-[(2R)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636964
1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea
CID 17269929
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
CID 19648896
1-(3-chloro-2-methylphenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17299419

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea (CID 4036004) is 1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea is CCC(C)c1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea?
The InChIKey is WYSVBGFWDBRXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2S/c1-4-12(2)14-8-10-15(11-9-14)20-18(22)21-17-7-5-6-16(19)13(17)3/h5-12H,4H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea?
1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea has a molecular weight of 332.90 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 4036004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).