N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide

C12H14ClN5OS2 — CID 30768649

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCCCCc1nnc(NC(=O)c2nc(SC)ncc2Cl)s1
InChIInChI=1S/C12H14ClN5OS2/c1-3-4-5-8-17-18-12(21-8)16-10(19)9-7(13)6-14-11(15-9)20-2/h6H,3-5H2,1-2H3,(H,16,18,19)
InChIKeyNJWBRTSZOMVLCV-UHFFFAOYSA-N
MW343.87 g/mol
LogP3.30
Rot. Bonds6

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 30768649) has the molecular formula C12H14ClN5OS2 and a molecular weight of 343.87 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID30768649
Molecular FormulaC12H14ClN5OS2
Molecular Weight343.87 g/mol
Exact Mass343.03
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCCCCc1nnc(NC(=O)c2nc(SC)ncc2Cl)s1
InChIInChI=1S/C12H14ClN5OS2/c1-3-4-5-8-17-18-12(21-8)16-10(19)9-7(13)6-14-11(15-9)20-2/h6H,3-5H2,1-2H3,(H,16,18,19)
InChIKeyNJWBRTSZOMVLCV-UHFFFAOYSA-N
XLogP3.30
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 17014134
3-chloro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 134700188
N-(5-octyl-1,3,4-thiadiazol-2-yl)quinoxaline-2-carboxamide
CID 46589806
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482
N-(5-butyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
CID 19224251
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,3-dichlorobenzamide
CID 26197202
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 33293882
N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 166191053
5-chloro-N-(3-methyl-2-pyridinyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462899
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide (CID 30768649) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide is CCCCc1nnc(NC(=O)c2nc(SC)ncc2Cl)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is NJWBRTSZOMVLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS2/c1-3-4-5-8-17-18-12(21-8)16-10(19)9-7(13)6-14-11(15-9)20-2/h6H,3-5H2,1-2H3,(H,16,18,19).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 343.87 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 30768649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).