(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

C17H16BrN3S — CID 97062367

IUPAC(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3S/c1-19-17(22)21-16(13-8-5-9-14(18)10-13)11-15(20-21)12-6-3-2-4-7-12/h2-10,16H,11H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyHLVMIWNHGCMGJT-INIZCTEOSA-N
MW374.31 g/mol
LogP4.10
Rot. Bonds2

About (3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 97062367) has the molecular formula C17H16BrN3S and a molecular weight of 374.31 g/mol. Its IUPAC name is (3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID97062367
Molecular FormulaC17H16BrN3S
Molecular Weight374.31 g/mol
Exact Mass373.02
IUPAC Name(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3S/c1-19-17(22)21-16(13-8-5-9-14(18)10-13)11-15(20-21)12-6-3-2-4-7-12/h2-10,16H,11H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyHLVMIWNHGCMGJT-INIZCTEOSA-N
XLogP4.10
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 11558289
methyl N-(3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl)carbamate
CID 3814903
methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate
CID 681830
(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 1416948
3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
CID 119036825
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone
CID 97072160
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 97062367) is (3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccccc2)C[C@H]1c1cccc(Br)c1.
What is the InChIKey of (3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is HLVMIWNHGCMGJT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16BrN3S/c1-19-17(22)21-16(13-8-5-9-14(18)10-13)11-15(20-21)12-6-3-2-4-7-12/h2-10,16H,11H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 374.31 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 97062367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).