1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea

C17H19ClN2S — CID 40636973

IUPAC1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
SMILESCC[C@H](C)c1ccccc1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2S/c1-3-12(2)15-6-4-5-7-16(15)20-17(21)19-14-10-8-13(18)9-11-14/h4-12H,3H2,1-2H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyOJIWHVGWEOZPGK-LBPRGKRZSA-N
MW318.87 g/mol
LogP5.66
Rot. Bonds4

About 1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea

1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea (PubChem CID 40636973) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
PubChem CID40636973
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
SMILESCC[C@H](C)c1ccccc1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2S/c1-3-12(2)15-6-4-5-7-16(15)20-17(21)19-14-10-8-13(18)9-11-14/h4-12H,3H2,1-2H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyOJIWHVGWEOZPGK-LBPRGKRZSA-N
XLogP5.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.87
LogP ≤ 55.66
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-[2-[(2R)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636964
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
CID 959760
1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 17284164
1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea
CID 4224066
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 9167151
N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
CID 2937950
N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 3850083
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 823948
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea
CID 4036004
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea (CID 40636973) is 1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea is CC[C@H](C)c1ccccc1NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea?
The InChIKey is OJIWHVGWEOZPGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-3-12(2)15-6-4-5-7-16(15)20-17(21)19-14-10-8-13(18)9-11-14/h4-12H,3H2,1-2H3,(H2,19,20,21)/t12-/m0/s1.
What are the key properties of 1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea?
1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea has a molecular weight of 318.87 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 40636973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).