(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C14H17N3OS — CID 803989

IUPAC(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@@H](c2ccccc2)NC(=S)N1
InChIInChI=1S/C14H17N3OS/c1-9-11(13(18)17(2)3)12(16-14(19)15-9)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H2,15,16,19)/t12-/m1/s1
InChIKeyAKPRQTAMWRIJGH-GFCCVEGCSA-N
MW275.38 g/mol
LogP1.57
Rot. Bonds2

About (4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 803989) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is (4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID803989
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@@H](c2ccccc2)NC(=S)N1
InChIInChI=1S/C14H17N3OS/c1-9-11(13(18)17(2)3)12(16-14(19)15-9)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H2,15,16,19)/t12-/m1/s1
InChIKeyAKPRQTAMWRIJGH-GFCCVEGCSA-N
XLogP1.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N,N,6-trimethyl-4-(4-phenylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652008
4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991640
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
4-(2,6-dichlorophenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991639
(4R)-N,N,6-trimethyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872223
(4S)-4-(3,4-difluorophenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872201
N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3988907
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
2-methoxyethyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411085
(4S)-N,N,6-trimethyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872214
[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 7858281
2-methylpropyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053000

Frequently Asked Questions

What is the IUPAC name of (4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 803989) is (4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)[C@@H](c2ccccc2)NC(=S)N1.
What is the InChIKey of (4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is AKPRQTAMWRIJGH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9-11(13(18)17(2)3)12(16-14(19)15-9)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H2,15,16,19)/t12-/m1/s1.
What are the key properties of (4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 275.38 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 803989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).