phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate

C14H17N3O2S — CID 735090

IUPACphenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate
SMILESCCC(CC)c1nnc(NC(=O)Oc2ccccc2)s1
InChIInChI=1S/C14H17N3O2S/c1-3-10(4-2)12-16-17-13(20-12)15-14(18)19-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,15,17,18)
InChIKeyUKNWKIBYNQFWHF-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.05
Rot. Bonds5

About phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate

phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate (PubChem CID 735090) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate.

Molecular Properties

Compound Namephenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate
PubChem CID735090
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Namephenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate
SMILESCCC(CC)c1nnc(NC(=O)Oc2ccccc2)s1
InChIInChI=1S/C14H17N3O2S/c1-3-10(4-2)12-16-17-13(20-12)15-14(18)19-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,15,17,18)
InChIKeyUKNWKIBYNQFWHF-UHFFFAOYSA-N
XLogP4.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 1382112
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1405517
2-methylpropyl [(2E)-5-(2-methoxyphenyl)-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 665124
methyl [(2Z)-5-(4-methoxybenzyl)-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 666511
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamic acid methyl ester
CID 1385839
methyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 1392231
[5-(4-Methoxy-phenyl)-[1,3,4]thiadiazol-2-yl]-carbamic acid ethyl ester
CID 825398
Ethyl [5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 977379
Phenyl 5-methyl-1,3,4-thiadiazol-2-ylcarbamate
CID 644678
Butyl [5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 665034
ethyl [(2E)-5-(2-methoxyphenyl)-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 665560
methyl [(2E)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 5928404

Frequently Asked Questions

What is the IUPAC name of phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate?
The IUPAC name of phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate (CID 735090) is phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate.
What is the SMILES notation for phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate?
The canonical SMILES for phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate is CCC(CC)c1nnc(NC(=O)Oc2ccccc2)s1.
What is the InChIKey of phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate?
The InChIKey is UKNWKIBYNQFWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-10(4-2)12-16-17-13(20-12)15-14(18)19-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,15,17,18).
What are the key properties of phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate?
phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate has a molecular weight of 291.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamate is sourced from PubChem (CID 735090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).