3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

C12H17N3O3S2 — CID 18549868

IUPAC3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCN(C)C(=O)Nc1snc(SC2CCCC2)c1C(=O)O
InChIInChI=1S/C12H17N3O3S2/c1-15(2)12(18)13-9-8(11(16)17)10(14-20-9)19-7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyARDUMYWUJCPYMV-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.97
Rot. Bonds4

About 3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18549868) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18549868
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCN(C)C(=O)Nc1snc(SC2CCCC2)c1C(=O)O
InChIInChI=1S/C12H17N3O3S2/c1-15(2)12(18)13-9-8(11(16)17)10(14-20-9)19-7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyARDUMYWUJCPYMV-UHFFFAOYSA-N
XLogP2.97
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549928
5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid
CID 18550456
2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 82925766
5-(dimethylcarbamoylamino)-3-(4-methylpentylsulfanyl)-1,2-thiazole-4-carboxamide
CID 54260790
4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169291
3-[3-(cyclohexylmethyl)-1,2-thiazol-5-yl]-1,1-dimethylurea
CID 70517200
5-(dimethylcarbamoylamino)-3-[(3-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide
CID 54041143
3-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-thiazole-4-carboxylic acid
CID 165452073
5-(cyclohex-3-ene-1-carbonylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869186
5-[[2-(cyclopropylamino)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401944
3-methyl-5-[(2-methylpiperidine-4-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 106740296
5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid
CID 18550927

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18549868) is 3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is CN(C)C(=O)Nc1snc(SC2CCCC2)c1C(=O)O.
What is the InChIKey of 3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is ARDUMYWUJCPYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-15(2)12(18)13-9-8(11(16)17)10(14-20-9)19-7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfanyl-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).