6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C17H20ClN3OS — CID 24502927

IUPAC6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(Cl)cc2)NC(=S)N1C1CC1
InChIInChI=1S/C17H20ClN3OS/c1-10-14(16(22)20(2)3)15(11-4-6-12(18)7-5-11)19-17(23)21(10)13-8-9-13/h4-7,13,15H,8-9H2,1-3H3,(H,19,23)
InChIKeyOKYJNWCFPYEVHJ-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.10
Rot. Bonds3

About 6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 24502927) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID24502927
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(Cl)cc2)NC(=S)N1C1CC1
InChIInChI=1S/C17H20ClN3OS/c1-10-14(16(22)20(2)3)15(11-4-6-12(18)7-5-11)19-17(23)21(10)13-8-9-13/h4-7,13,15H,8-9H2,1-3H3,(H,19,23)
InChIKeyOKYJNWCFPYEVHJ-UHFFFAOYSA-N
XLogP3.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 94441015
(6S)-3-cyclopropyl-6-(3,4-dimethylphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 99812296
3-cyclopropyl-6-(3-ethoxy-4-hydroxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615426
(6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 9087142
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502929
N,N,3,4-tetramethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18079465
3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 51325748
(4S)-4-(4-chlorophenyl)-N,N,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1088981
2-methoxyethyl (6S)-6-(4-chlorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651181
methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502898
(6S)-6-(4-chloro-3-nitrophenyl)-N,N,3,4-tetramethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 29354515
propan-2-yl 3-cyclopropyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092969

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 24502927) is 6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)C(c2ccc(Cl)cc2)NC(=S)N1C1CC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is OKYJNWCFPYEVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-10-14(16(22)20(2)3)15(11-4-6-12(18)7-5-11)19-17(23)21(10)13-8-9-13/h4-7,13,15H,8-9H2,1-3H3,(H,19,23).
What are the key properties of 6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 349.89 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 24502927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).