cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide

C13H13N3OS2 — CID 94210735

IUPACcis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@H]1C(=O)Nc1ccc(Sc2nncs2)cc1
InChIInChI=1S/C13H13N3OS2/c1-8-6-11(8)12(17)15-9-2-4-10(5-3-9)19-13-16-14-7-18-13/h2-5,7-8,11H,6H2,1H3,(H,15,17)/t8-,11+/m0/s1
InChIKeyMBDDQFXFJSFJKP-GZMMTYOYSA-N
MW291.40 g/mol
LogP3.28
Rot. Bonds4

About cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide

cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 94210735) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide
PubChem CID94210735
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Namecis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@H]1C(=O)Nc1ccc(Sc2nncs2)cc1
InChIInChI=1S/C13H13N3OS2/c1-8-6-11(8)12(17)15-9-2-4-10(5-3-9)19-13-16-14-7-18-13/h2-5,7-8,11H,6H2,1H3,(H,15,17)/t8-,11+/m0/s1
InChIKeyMBDDQFXFJSFJKP-GZMMTYOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide (CID 94210735) is cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide is C[C@H]1C[C@H]1C(=O)Nc1ccc(Sc2nncs2)cc1.
What is the InChIKey of cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is MBDDQFXFJSFJKP-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-8-6-11(8)12(17)15-9-2-4-10(5-3-9)19-13-16-14-7-18-13/h2-5,7-8,11H,6H2,1H3,(H,15,17)/t8-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 291.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 94210735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).