(2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid

C7H7ClN4O3S — CID 89297706

IUPAC(2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid
SMILESCOc1cnc(Cl)nc1NC(=S)NC(=O)O
InChIInChI=1S/C7H7ClN4O3S/c1-15-3-2-9-5(8)10-4(3)11-6(16)12-7(13)14/h2H,1H3,(H,13,14)(H2,9,10,11,12,16)
InChIKeyOGLKRJYKATZOHQ-UHFFFAOYSA-N
MW262.68 g/mol
LogP1.10
Rot. Bonds2

About (2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid

(2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid (PubChem CID 89297706) has the molecular formula C7H7ClN4O3S and a molecular weight of 262.68 g/mol. Its IUPAC name is (2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid.

Molecular Properties

Compound Name(2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid
PubChem CID89297706
Molecular FormulaC7H7ClN4O3S
Molecular Weight262.68 g/mol
Exact Mass261.99
IUPAC Name(2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid
SMILESCOc1cnc(Cl)nc1NC(=S)NC(=O)O
InChIInChI=1S/C7H7ClN4O3S/c1-15-3-2-9-5(8)10-4(3)11-6(16)12-7(13)14/h2H,1H3,(H,13,14)(H2,9,10,11,12,16)
InChIKeyOGLKRJYKATZOHQ-UHFFFAOYSA-N
XLogP1.10
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid
CID 87165908
2-chloro-N-(2,2-difluoroethyl)-5-methoxypyrimidin-4-amine
CID 169119413
2-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 154628189
2-chloro-N-(4-fluoro-2-methylphenyl)-5-methoxypyrimidin-4-amine
CID 144841186
methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate
CID 79076713
2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone
CID 118238179
2-chloro-5-methoxy-N-piperidin-4-ylpyrimidin-4-amine;dihydrochloride
CID 86618550
2-chloro-4-(2-methoxyanilino)-N-methylpyrimidine-5-carboxamide
CID 170754075
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 21216550
(2,4-dichloropyrimidin-5-yl)carbamic acid
CID 118393438
4-tert-butyl-2-chloro-5-methoxypyrimidine
CID 151911521
methyl 2-chloro-4-methoxypyrimidine-5-carboxylate
CID 71741355

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid?
The IUPAC name of (2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid (CID 89297706) is (2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid.
What is the SMILES notation for (2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid?
The canonical SMILES for (2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid is COc1cnc(Cl)nc1NC(=S)NC(=O)O.
What is the InChIKey of (2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid?
The InChIKey is OGLKRJYKATZOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O3S/c1-15-3-2-9-5(8)10-4(3)11-6(16)12-7(13)14/h2H,1H3,(H,13,14)(H2,9,10,11,12,16).
What are the key properties of (2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid?
(2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid has a molecular weight of 262.68 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methoxypyrimidin-4-yl)carbamothioylcarbamic acid is sourced from PubChem (CID 89297706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).