trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide

C9H13N3OS2 — CID 2111712

IUPACtrans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
SMILESCCSc1nnc(NC(=O)[C@H]2C[C@@H]2C)s1
InChIInChI=1S/C9H13N3OS2/c1-3-14-9-12-11-8(15-9)10-7(13)6-4-5(6)2/h5-6H,3-4H2,1-2H3,(H,10,11,13)/t5-,6-/m0/s1
InChIKeyBLVUYYRLEVJVSH-WDSKDSINSA-N
MW243.36 g/mol
LogP2.24
Rot. Bonds4

About trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide (PubChem CID 2111712) has the molecular formula C9H13N3OS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
PubChem CID2111712
Molecular FormulaC9H13N3OS2
Molecular Weight243.36 g/mol
Exact Mass243.05
IUPAC Nametrans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
SMILESCCSc1nnc(NC(=O)[C@H]2C[C@@H]2C)s1
InChIInChI=1S/C9H13N3OS2/c1-3-14-9-12-11-8(15-9)10-7(13)6-4-5(6)2/h5-6H,3-4H2,1-2H3,(H,10,11,13)/t5-,6-/m0/s1
InChIKeyBLVUYYRLEVJVSH-WDSKDSINSA-N
XLogP2.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

cis-(1S,2R)-2-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 41411722
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753125
(1S,6S)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 716158
(1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6974884
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937198
(1S,6R)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6926394
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
2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide
CID 3529329
cis-(1R,2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 841900
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide (CID 2111712) is trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide is CCSc1nnc(NC(=O)[C@H]2C[C@@H]2C)s1.
What is the InChIKey of trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide?
The InChIKey is BLVUYYRLEVJVSH-WDSKDSINSA-N. The full InChI is InChI=1S/C9H13N3OS2/c1-3-14-9-12-11-8(15-9)10-7(13)6-4-5(6)2/h5-6H,3-4H2,1-2H3,(H,10,11,13)/t5-,6-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide has a molecular weight of 243.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 2111712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).