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

C12H16N3O3S2- — CID 6937198

IUPACtrans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
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)/p-1/t7-,8-/m0/s1
InChIKeyBNSAWHKPOCOZKJ-YUMQZZPRSA-M
MW314.41 g/mol
LogP1.14
Rot. Bonds5

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

trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6937198) has the molecular formula C12H16N3O3S2- and a molecular weight of 314.41 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID6937198
Molecular FormulaC12H16N3O3S2-
Molecular Weight314.41 g/mol
Exact Mass314.06
IUPAC Nametrans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
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)/p-1/t7-,8-/m0/s1
InChIKeyBNSAWHKPOCOZKJ-YUMQZZPRSA-M
XLogP1.14
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-carboxylic acid
CID 753125
(1S,6R)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6926394
trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 2111712
(1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6974884
(1S,6S)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 716158
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
1-(2,2-dimethylpropanoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 18154817
trans-(1R,2R)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 2304237
trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753029
2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide
CID 3529329

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate (CID 6937198) is trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate 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-carboxylate?
The InChIKey is BNSAWHKPOCOZKJ-YUMQZZPRSA-M. 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)/p-1/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-carboxylate?
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-carboxylate is sourced from PubChem (CID 6937198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).