N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide

C12H13N3OS2 — CID 914056

IUPACN-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide
SMILESCc1cc(C)nc(SCNC(=O)c2cccs2)n1
InChIInChI=1S/C12H13N3OS2/c1-8-6-9(2)15-12(14-8)18-7-13-11(16)10-4-3-5-17-10/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyUKULYYFKQIANAC-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.63
Rot. Bonds4

About N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide

N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide (PubChem CID 914056) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide
PubChem CID914056
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide
SMILESCc1cc(C)nc(SCNC(=O)c2cccs2)n1
InChIInChI=1S/C12H13N3OS2/c1-8-6-9(2)15-12(14-8)18-7-13-11(16)10-4-3-5-17-10/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyUKULYYFKQIANAC-UHFFFAOYSA-N
XLogP2.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-{2-[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}-2-thiophenecarbohydrazide
CID 1258496
2-(4-Methylpyrimidin-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 2361974
N-(6-methylpyridin-2-yl)thiophene-2-carboxamide
CID 573775
N-(4,6-dimethylpyrimidin-2-yl)-2-(thiophen-2-yl)acetamide
CID 646401
N-Isobutyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1152385
N-sec-Butyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 3145753
N-[4-(2-thienyl)-2-pyrimidinyl]-2-thiophenecarboxamide
CID 3567576
N-(4,6-dimethylpyrimidin-2-yl)thiophene-2-carboxamide
CID 1147602
N-isopropyl-2-{[4-(2-thienyl)-2-pyrimidinyl]sulfanyl}acetamide
CID 2811769
5-chloro-N-(4,6-dimethyl-2-pyrimidinyl)-2-thiophenecarboxamide
CID 2970310
5-bromo-N-(4,6-dimethyl-2-pyrimidinyl)-2-thiophenecarboxamide
CID 2970730
N-pyrimidin-2-ylthiophene-2-carboxamide
CID 660921

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide (CID 914056) is N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide is Cc1cc(C)nc(SCNC(=O)c2cccs2)n1.
What is the InChIKey of N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide?
The InChIKey is UKULYYFKQIANAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-8-6-9(2)15-12(14-8)18-7-13-11(16)10-4-3-5-17-10/h3-6H,7H2,1-2H3,(H,13,16).
What are the key properties of N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide?
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxamide is sourced from PubChem (CID 914056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).