(6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C19H23F2N3OS — CID 9087142

IUPAC(6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H23F2N3OS/c1-4-23(5-2)18(25)16-11(3)24(13-7-8-13)19(26)22-17(16)12-6-9-14(20)15(21)10-12/h6,9-10,13,17H,4-5,7-8H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyNUSLLWBTJRZDTQ-KRWDZBQOSA-N
MW379.48 g/mol
LogP3.50
Rot. Bonds5

About (6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

(6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 9087142) has the molecular formula C19H23F2N3OS and a molecular weight of 379.48 g/mol. Its IUPAC name is (6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID9087142
Molecular FormulaC19H23F2N3OS
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name(6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H23F2N3OS/c1-4-23(5-2)18(25)16-11(3)24(13-7-8-13)19(26)22-17(16)12-6-9-14(20)15(21)10-12/h6,9-10,13,17H,4-5,7-8H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyNUSLLWBTJRZDTQ-KRWDZBQOSA-N
XLogP3.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.50
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

6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502927
(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
(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 94441015
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087080
methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502898
ethyl (6R)-3-cyclopropyl-6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087083
6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18144310
ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 51646324
(4S)-4-(3,4-difluorophenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872201
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
methyl (6R)-6-(3,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863479

Frequently Asked Questions

What is the IUPAC name of (6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 9087142) is (6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CCN(CC)C(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is NUSLLWBTJRZDTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23F2N3OS/c1-4-23(5-2)18(25)16-11(3)24(13-7-8-13)19(26)22-17(16)12-6-9-14(20)15(21)10-12/h6,9-10,13,17H,4-5,7-8H2,1-3H3,(H,22,26)/t17-/m0/s1.
What are the key properties of (6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
(6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 9087142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).