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

C12H15N3OS2 — CID 2925013

IUPACN,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C12H15N3OS2/c1-7-9(11(16)15(2)3)10(14-12(17)13-7)8-5-4-6-18-8/h4-6,10H,1-3H3,(H2,13,14,17)
InChIKeyLAKAAXYLSYLGIE-UHFFFAOYSA-N
MW281.41 g/mol
LogP1.63
Rot. Bonds2

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

N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2925013) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2925013
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC NameN,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C12H15N3OS2/c1-7-9(11(16)15(2)3)10(14-12(17)13-7)8-5-4-6-18-8/h4-6,10H,1-3H3,(H2,13,14,17)
InChIKeyLAKAAXYLSYLGIE-UHFFFAOYSA-N
XLogP1.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2925013) is N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)C(c2cccs2)NC(=S)N1.
What is the InChIKey of N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is LAKAAXYLSYLGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-7-9(11(16)15(2)3)10(14-12(17)13-7)8-5-4-6-18-8/h4-6,10H,1-3H3,(H2,13,14,17).
What are the key properties of N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 281.41 g/mol, XLogP of 1.63, 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-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2925013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).