N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide

C14H13ClN4O2S — CID 11078231

IUPACN-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide
SMILESCOc1nc(C)nc(Cl)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C14H13ClN4O2S/c1-8-16-11(15)10(13(17-8)21-2)18-14(22)19-12(20)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,18,19,20,22)
InChIKeyVPQWAJYGUYFVOD-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.57
Rot. Bonds3

About N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide

N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide (PubChem CID 11078231) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide
PubChem CID11078231
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC NameN-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide
SMILESCOc1nc(C)nc(Cl)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C14H13ClN4O2S/c1-8-16-11(15)10(13(17-8)21-2)18-14(22)19-12(20)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,18,19,20,22)
InChIKeyVPQWAJYGUYFVOD-UHFFFAOYSA-N
XLogP2.57
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)thiourea
CID 11053523
N-[(3-methoxypyrazin-2-yl)carbamothioyl]benzamide
CID 14460673
N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
CID 13415572
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
CID 2279651
N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 693358
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 126619395
2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
N-(phenanthren-9-ylcarbamothioyl)benzamide
CID 1479750

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide (CID 11078231) is N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide is COc1nc(C)nc(Cl)c1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide?
The InChIKey is VPQWAJYGUYFVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-8-16-11(15)10(13(17-8)21-2)18-14(22)19-12(20)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,18,19,20,22).
What are the key properties of N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide?
N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide has a molecular weight of 336.80 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 11078231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).