methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

C12H13N3O2S2 — CID 976061

IUPACmethyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nnc(SCc2ccc(C)cc2)s1
InChIInChI=1S/C12H13N3O2S2/c1-8-3-5-9(6-4-8)7-18-12-15-14-10(19-12)13-11(16)17-2/h3-6H,7H2,1-2H3,(H,13,14,16)
InChIKeyNHJFWFGFGZNPRD-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.32
Rot. Bonds4

About methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 976061) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID976061
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Namemethyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nnc(SCc2ccc(C)cc2)s1
InChIInChI=1S/C12H13N3O2S2/c1-8-3-5-9(6-4-8)7-18-12-15-14-10(19-12)13-11(16)17-2/h3-6H,7H2,1-2H3,(H,13,14,16)
InChIKeyNHJFWFGFGZNPRD-UHFFFAOYSA-N
XLogP3.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
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

Acetamide, N-(5-((phenylmethyl)thio)-1,3,4-thiadiazol-2-yl)-
CID 101472
methyl [(2E)-5-(2-phenylethyl)-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 665590
methyl {5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl}carbamate
CID 5914696
N-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 4587940
Isobutyl {5-[(2-fluorobenzyl)thio]-1,3,4-thiadiazol-2-yl}carbamate
CID 976268
2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2218667
5-(benzylthio)-N-methyl-1,3,4-thiadiazol-2-amine
CID 805117
N-(5-((4-(trifluoromethyl)benzyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 4568449
ethyl N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 53517455
ethyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 53520345
Methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100320073
Methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100592440

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 976061) is methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is COC(=O)Nc1nnc(SCc2ccc(C)cc2)s1.
What is the InChIKey of methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is NHJFWFGFGZNPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-8-3-5-9(6-4-8)7-18-12-15-14-10(19-12)13-11(16)17-2/h3-6H,7H2,1-2H3,(H,13,14,16).
What are the key properties of methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 295.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 976061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).