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

C18H25N3OS — CID 42991640

IUPAC4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(C(C)(C)C)cc2)NC(=S)N1
InChIInChI=1S/C18H25N3OS/c1-11-14(16(22)21(5)6)15(20-17(23)19-11)12-7-9-13(10-8-12)18(2,3)4/h7-10,15H,1-6H3,(H2,19,20,23)
InChIKeyMLAZWYMSGUBJKA-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.87
Rot. Bonds2

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

4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 42991640) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID42991640
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(C(C)(C)C)cc2)NC(=S)N1
InChIInChI=1S/C18H25N3OS/c1-11-14(16(22)21(5)6)15(20-17(23)19-11)12-7-9-13(10-8-12)18(2,3)4/h7-10,15H,1-6H3,(H2,19,20,23)
InChIKeyMLAZWYMSGUBJKA-UHFFFAOYSA-N
XLogP2.87
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.87
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

(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 803989
(4S)-N,N,6-trimethyl-4-(4-phenylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652008
(4S)-4-(3,4-difluorophenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872201
[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 35693053
(4S)-N,N,6-trimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7959745
4-(2,6-dichlorophenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991639
N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3988907
(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872254
1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 692150
(4S)-4-(4-chlorophenyl)-N,N,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1088981
ethyl 4-(4-tert-butylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51109707
(4S)-N,N,6-trimethyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872214

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 42991640) is 4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)C(c2ccc(C(C)(C)C)cc2)NC(=S)N1.
What is the InChIKey of 4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is MLAZWYMSGUBJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-11-14(16(22)21(5)6)15(20-17(23)19-11)12-7-9-13(10-8-12)18(2,3)4/h7-10,15H,1-6H3,(H2,19,20,23).
What are the key properties of 4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 331.49 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 42991640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).