trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C12H17N3O3S2 — CID 753125

IUPACtrans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCSc1nnc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)s1
InChIInChI=1S/C12H17N3O3S2/c1-2-19-12-15-14-11(20-12)13-9(16)7-5-3-4-6-8(7)10(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)/t7-,8-/m0/s1
InChIKeyBNSAWHKPOCOZKJ-YUMQZZPRSA-N
MW315.42 g/mol
LogP2.48
Rot. Bonds5

About trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 753125) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID753125
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Nametrans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCSc1nnc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)s1
InChIInChI=1S/C12H17N3O3S2/c1-2-19-12-15-14-11(20-12)13-9(16)7-5-3-4-6-8(7)10(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)/t7-,8-/m0/s1
InChIKeyBNSAWHKPOCOZKJ-YUMQZZPRSA-N
XLogP2.48
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937198
trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 2111712
(1S,6S)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 716158
trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753029
cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2169381
(1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6974884
trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 95706153
(1S,6R)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6926394
2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932957
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propylcyclohexane-1-carboxamide
CID 4289230
3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
CID 154417531
1-amino-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 119674558

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 753125) is trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CCSc1nnc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)s1.
What is the InChIKey of trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BNSAWHKPOCOZKJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-2-19-12-15-14-11(20-12)13-9(16)7-5-3-4-6-8(7)10(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 753125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).