2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide

C14H13ClN4O3S — CID 10269459

IUPAC2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide
SMILESCOc1cc(OC)nc(NC(=O)C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H13ClN4O3S/c1-21-10-7-11(22-2)18-14(17-10)19-12(20)13(23)16-9-5-3-8(15)4-6-9/h3-7H,1-2H3,(H,16,23)(H,17,18,19,20)
InChIKeyRKMYTIMCRKOONL-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.53
Rot. Bonds4

About 2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide

2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide (PubChem CID 10269459) has the molecular formula C14H13ClN4O3S and a molecular weight of 352.80 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide
PubChem CID10269459
Molecular FormulaC14H13ClN4O3S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide
SMILESCOc1cc(OC)nc(NC(=O)C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H13ClN4O3S/c1-21-10-7-11(22-2)18-14(17-10)19-12(20)13(23)16-9-5-3-8(15)4-6-9/h3-7H,1-2H3,(H,16,23)(H,17,18,19,20)
InChIKeyRKMYTIMCRKOONL-UHFFFAOYSA-N
XLogP2.53
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100781397
1-(4-chlorophenyl)sulfonyl-N-(4,6-dimethoxypyrimidin-2-yl)cyclopropane-1-carboxamide
CID 2326893
4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide
CID 141254821
2-amino-4-chloro-N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 107624330
2-amino-5-chloro-N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 107624336
N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 22648732
1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 140969445
N-(4-chlorophenyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 14327548
1-(4,6-dimethoxypyrimidin-2-yl)-3-hydroxyurea
CID 134822106
(4-chlorophenyl)-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 708347
5-chloro-2-hydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide
CID 107600816
N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide
CID 117058957

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide?
The IUPAC name of 2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide (CID 10269459) is 2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide?
The canonical SMILES for 2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide is COc1cc(OC)nc(NC(=O)C(=S)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide?
The InChIKey is RKMYTIMCRKOONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3S/c1-21-10-7-11(22-2)18-14(17-10)19-12(20)13(23)16-9-5-3-8(15)4-6-9/h3-7H,1-2H3,(H,16,23)(H,17,18,19,20).
What are the key properties of 2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide?
2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide has a molecular weight of 352.80 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide is sourced from PubChem (CID 10269459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).