2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C15H15N3O3S — CID 166249699

IUPAC2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccc(-c2csnn2)cc1
InChIInChI=1S/C15H15N3O3S/c1-15(2)11(12(15)14(20)21)13(19)16-9-5-3-8(4-6-9)10-7-22-18-17-10/h3-7,11-12H,1-2H3,(H,16,19)(H,20,21)
InChIKeyMKHDAPLTRHBEEX-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.50
Rot. Bonds4

About 2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 166249699) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID166249699
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccc(-c2csnn2)cc1
InChIInChI=1S/C15H15N3O3S/c1-15(2)11(12(15)14(20)21)13(19)16-9-5-3-8(4-6-9)10-7-22-18-17-10/h3-7,11-12H,1-2H3,(H,16,19)(H,20,21)
InChIKeyMKHDAPLTRHBEEX-UHFFFAOYSA-N
XLogP2.50
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
(1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98386527
(1R,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98104707
1-benzyl-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 60577464
cis-(1R,3S)-2,2-dimethyl-3-[[4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391750
trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391482
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273
2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835176
(2R,3S)-2-methyl-N-[4-(thiadiazol-4-yl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120924476
3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56763363
3-[(3-carbamoyl-4-chlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56761209

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 166249699) is 2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1ccc(-c2csnn2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is MKHDAPLTRHBEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-15(2)11(12(15)14(20)21)13(19)16-9-5-3-8(4-6-9)10-7-22-18-17-10/h3-7,11-12H,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166249699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).