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

C13H17N3OS2 — CID 4029836

IUPACN,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(C)s2)NC(=S)N1
InChIInChI=1S/C13H17N3OS2/c1-7-5-6-9(19-7)11-10(12(17)16(3)4)8(2)14-13(18)15-11/h5-6,11H,1-4H3,(H2,14,15,18)
InChIKeyOKCQYVDLCIIKNM-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.94
Rot. Bonds2

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

N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 4029836) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID4029836
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC NameN,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(C)s2)NC(=S)N1
InChIInChI=1S/C13H17N3OS2/c1-7-5-6-9(19-7)11-10(12(17)16(3)4)8(2)14-13(18)15-11/h5-6,11H,1-4H3,(H2,14,15,18)
InChIKeyOKCQYVDLCIIKNM-UHFFFAOYSA-N
XLogP1.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-6-methyl-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2940344
6-Methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2894630
4-Methyl-6-(2-thienyl)-2-thioxo-1,3,6-trihydropyrimidine-5-carboxamide
CID 2894735
N,N-diethyl-6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3548254
5-acetyl-6-methyl-4-(2-thienyl)-3,4-dihydro-2(1H)-pyrimidinone
CID 2837422
5-Pyrimidinecarboxamide,1,2,3,4-tetrahydro-N,N,6-trimethyl-2-oxo-4-(2-thienyl)-(9CI)
CID 2925611
(6R)-5-acetyl-3-(cyclopropylmethyl)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidin-2-one
CID 9548399
(6R)-5-acetyl-3-ethyl-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidin-2-one
CID 16745549
N-benzyl-6-methyl-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2947783
(6R)-5-acetyl-3-(2-methoxyethyl)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidin-2-one
CID 16759626
6-methyl-5-(1-piperidinylcarbonyl)-4-(2-thienyl)-3,4-dihydro-2(1H)-pyrimidinone
CID 2886110
6-Methyl-5-(4-morpholinylcarbonyl)-4-(2-thienyl)-3,4-dihydro-2(1H)-pyrimidinone
CID 2886417

Frequently Asked Questions

What is the IUPAC name of N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 4029836) is N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)C(c2ccc(C)s2)NC(=S)N1.
What is the InChIKey of N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is OKCQYVDLCIIKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-7-5-6-9(19-7)11-10(12(17)16(3)4)8(2)14-13(18)15-11/h5-6,11H,1-4H3,(H2,14,15,18).
What are the key properties of N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 295.43 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,6-trimethyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 4029836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).