(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C25H21N3O3S — CID 1315593

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H21N3O3S/c1-15-7-10-18(11-8-15)26-24(29)21-22(16-5-3-2-4-6-16)27-25(32)28-23(21)17-9-12-19-20(13-17)31-14-30-19/h2-13,23H,14H2,1H3,(H,26,29)(H2,27,28,32)/t23-/m0/s1
InChIKeyXVPZMZHTLYTSCN-QHCPKHFHSA-N
MW443.53 g/mol
LogP4.29
Rot. Bonds4

About (4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1315593) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1315593
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H21N3O3S/c1-15-7-10-18(11-8-15)26-24(29)21-22(16-5-3-2-4-6-16)27-25(32)28-23(21)17-9-12-19-20(13-17)31-14-30-19/h2-13,23H,14H2,1H3,(H,26,29)(H2,27,28,32)/t23-/m0/s1
InChIKeyXVPZMZHTLYTSCN-QHCPKHFHSA-N
XLogP4.29
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1009548
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009316
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009315
(4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2193421
4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 142163498
[4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 155511365
4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10111683
1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9070174
(4R)-4-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 34064342
(4R)-4-(3-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26011412
(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1103283
(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 7090987

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1315593) is (4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is XVPZMZHTLYTSCN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-15-7-10-18(11-8-15)26-24(29)21-22(16-5-3-2-4-6-16)27-25(32)28-23(21)17-9-12-19-20(13-17)31-14-30-19/h2-13,23H,14H2,1H3,(H,26,29)(H2,27,28,32)/t23-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1315593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).