(2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C16H18N4OS3 — CID 8539898

IUPAC(2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccccc1-n1nc(S[C@H](C)C(=O)N(C)CCC#N)sc1=S
InChIInChI=1S/C16H18N4OS3/c1-11-7-4-5-8-13(11)20-16(22)24-15(18-20)23-12(2)14(21)19(3)10-6-9-17/h4-5,7-8,12H,6,10H2,1-3H3/t12-/m1/s1
InChIKeyOICDHPWBHUGMPH-GFCCVEGCSA-N
MW378.55 g/mol
LogP3.82
Rot. Bonds6

About (2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8539898) has the molecular formula C16H18N4OS3 and a molecular weight of 378.55 g/mol. Its IUPAC name is (2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID8539898
Molecular FormulaC16H18N4OS3
Molecular Weight378.55 g/mol
Exact Mass378.06
IUPAC Name(2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccccc1-n1nc(S[C@H](C)C(=O)N(C)CCC#N)sc1=S
InChIInChI=1S/C16H18N4OS3/c1-11-7-4-5-8-13(11)20-16(22)24-15(18-20)23-12(2)14(21)19(3)10-6-9-17/h4-5,7-8,12H,6,10H2,1-3H3/t12-/m1/s1
InChIKeyOICDHPWBHUGMPH-GFCCVEGCSA-N
XLogP3.82
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8539898) is (2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1ccccc1-n1nc(S[C@H](C)C(=O)N(C)CCC#N)sc1=S.
What is the InChIKey of (2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is OICDHPWBHUGMPH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N4OS3/c1-11-7-4-5-8-13(11)20-16(22)24-15(18-20)23-12(2)14(21)19(3)10-6-9-17/h4-5,7-8,12H,6,10H2,1-3H3/t12-/m1/s1.
What are the key properties of (2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 378.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8539898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).