1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C13H21N7OS — CID 29023480

IUPAC1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCCC(C)(C)c1nnc(NC(=O)N[C@H](C)Cn2cncn2)s1
InChIInChI=1S/C13H21N7OS/c1-5-13(3,4)10-18-19-12(22-10)17-11(21)16-9(2)6-20-8-14-7-15-20/h7-9H,5-6H2,1-4H3,(H2,16,17,19,21)/t9-/m1/s1
InChIKeyLJPSVKJBAIZQJY-SECBINFHSA-N
MW323.43 g/mol
LogP2.03
Rot. Bonds6

About 1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 29023480) has the molecular formula C13H21N7OS and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID29023480
Molecular FormulaC13H21N7OS
Molecular Weight323.43 g/mol
Exact Mass323.15
IUPAC Name1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCCC(C)(C)c1nnc(NC(=O)N[C@H](C)Cn2cncn2)s1
InChIInChI=1S/C13H21N7OS/c1-5-13(3,4)10-18-19-12(22-10)17-11(21)16-9(2)6-20-8-14-7-15-20/h7-9H,5-6H2,1-4H3,(H2,16,17,19,21)/t9-/m1/s1
InChIKeyLJPSVKJBAIZQJY-SECBINFHSA-N
XLogP2.03
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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CID 110911522
2-(ethylamino)-4-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazole-5-carboxamide
CID 131937080
4-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]thiadiazole-5-carboxamide
CID 110226454
2,2-dimethyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 17320669
1-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125177949
1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide
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1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125167955
1-(1-ethyl-2-methylindol-5-yl)-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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5-ethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrrole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 29023480) is 1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is CCC(C)(C)c1nnc(NC(=O)N[C@H](C)Cn2cncn2)s1.
What is the InChIKey of 1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is LJPSVKJBAIZQJY-SECBINFHSA-N. The full InChI is InChI=1S/C13H21N7OS/c1-5-13(3,4)10-18-19-12(22-10)17-11(21)16-9(2)6-20-8-14-7-15-20/h7-9H,5-6H2,1-4H3,(H2,16,17,19,21)/t9-/m1/s1.
What are the key properties of 1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 323.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 29023480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).