(4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C20H21N3OS2 — CID 1249613

IUPAC(4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCSc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H21N3OS2/c1-13-17(19(24)21-12-14-6-4-3-5-7-14)18(23-20(25)22-13)15-8-10-16(26-2)11-9-15/h3-11,18H,12H2,1-2H3,(H,21,24)(H2,22,23,25)/t18-/m0/s1
InChIKeyIKEBVDPLEDUYMP-SFHVURJKSA-N
MW383.54 g/mol
LogP3.52
Rot. Bonds5

About (4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1249613) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1249613
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name(4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCSc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H21N3OS2/c1-13-17(19(24)21-12-14-6-4-3-5-7-14)18(23-20(25)22-13)15-8-10-16(26-2)11-9-15/h3-11,18H,12H2,1-2H3,(H,21,24)(H2,22,23,25)/t18-/m0/s1
InChIKeyIKEBVDPLEDUYMP-SFHVURJKSA-N
XLogP3.52
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(3-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2971949
N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 177465049
(4R)-N-benzyl-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 29055936
(4S)-N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51424404
N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19581386
N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2973751
(4R)-N-benzyl-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27101011
2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate
CID 7462429
6-methyl-4-(4-methylsulfanylphenyl)-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3562251
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
benzyl (4R)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1303080
(4S)-N-benzyl-4-(2-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1017425

Frequently Asked Questions

What is the IUPAC name of (4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1249613) is (4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CSc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is IKEBVDPLEDUYMP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-13-17(19(24)21-12-14-6-4-3-5-7-14)18(23-20(25)22-13)15-8-10-16(26-2)11-9-15/h3-11,18H,12H2,1-2H3,(H,21,24)(H2,22,23,25)/t18-/m0/s1.
What are the key properties of (4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 383.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1249613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).