(4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione

C20H17ClN4S — CID 1234211

IUPAC(4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCc1nn(-c2ccccc2)cc1[C@@H]1C=C(c2ccc(Cl)cc2)NC(=S)N1
InChIInChI=1S/C20H17ClN4S/c1-13-17(12-25(24-13)16-5-3-2-4-6-16)19-11-18(22-20(26)23-19)14-7-9-15(21)10-8-14/h2-12,19H,1H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyLSIDBIMWBUTLSD-IBGZPJMESA-N
MW380.90 g/mol
LogP4.39
Rot. Bonds3

About (4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione

(4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 1234211) has the molecular formula C20H17ClN4S and a molecular weight of 380.90 g/mol. Its IUPAC name is (4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name(4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID1234211
Molecular FormulaC20H17ClN4S
Molecular Weight380.90 g/mol
Exact Mass380.09
IUPAC Name(4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCc1nn(-c2ccccc2)cc1[C@@H]1C=C(c2ccc(Cl)cc2)NC(=S)N1
InChIInChI=1S/C20H17ClN4S/c1-13-17(12-25(24-13)16-5-3-2-4-6-16)19-11-18(22-20(26)23-19)14-7-9-15(21)10-8-14/h2-12,19H,1H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyLSIDBIMWBUTLSD-IBGZPJMESA-N
XLogP4.39
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4285619
prop-2-enyl (4S)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34055531
6-phenyl-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 3464118
(4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 7261039
3-(4-chlorophenyl)-1-phenylpyrazol-4-ol
CID 99938046
1-(4-chlorophenyl)-4-methyl-3-phenylpyrazole
CID 683196
3-methyl-1-phenyl-4-pyrazolidin-3-ylpyrazole
CID 75588002
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,3,3a,9b-tetrahydro-1H-perimidine
CID 44725464
methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139061607
ethyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2856808
3-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-1-phenylpyrazole;hydrochloride
CID 22853235
ethyl 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4044060

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of (4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione (CID 1234211) is (4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for (4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for (4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione is Cc1nn(-c2ccccc2)cc1[C@@H]1C=C(c2ccc(Cl)cc2)NC(=S)N1.
What is the InChIKey of (4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is LSIDBIMWBUTLSD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClN4S/c1-13-17(12-25(24-13)16-5-3-2-4-6-16)19-11-18(22-20(26)23-19)14-7-9-15(21)10-8-14/h2-12,19H,1H3,(H2,22,23,26)/t19-/m0/s1.
What are the key properties of (4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione?
(4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 380.90 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 1234211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).