N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C17H23N3O2S — CID 2917827

IUPACN,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCNC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(C)C)cc1
InChIInChI=1S/C17H23N3O2S/c1-10(2)9-22-13-7-5-12(6-8-13)15-14(16(21)18-4)11(3)19-17(23)20-15/h5-8,10,15H,9H2,1-4H3,(H,18,21)(H2,19,20,23)
InChIKeyAXBTZUOSJKEQKA-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.26
Rot. Bonds5

About N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2917827) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2917827
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCNC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(C)C)cc1
InChIInChI=1S/C17H23N3O2S/c1-10(2)9-22-13-7-5-12(6-8-13)15-14(16(21)18-4)11(3)19-17(23)20-15/h5-8,10,15H,9H2,1-4H3,(H,18,21)(H2,19,20,23)
InChIKeyAXBTZUOSJKEQKA-UHFFFAOYSA-N
XLogP2.26
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.26
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

(4S)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 777362
ethyl (4R)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851042
ethyl (4S)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851041
(4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 701436
(4R)-N,6-dimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1327063
2-methylpropyl (4R)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604088
2-methylpropyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604074
methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604082
4-(4-ethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920262
2-methylpropyl 4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4157292
(4R)-N-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6967864
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 N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2917827) is N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CNC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(C)C)cc1.
What is the InChIKey of N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is AXBTZUOSJKEQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-10(2)9-22-13-7-5-12(6-8-13)15-14(16(21)18-4)11(3)19-17(23)20-15/h5-8,10,15H,9H2,1-4H3,(H,18,21)(H2,19,20,23).
What are the key properties of N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2917827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).