butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate

C14H17N3O3S — CID 665034

IUPACbutyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nnc(-c2ccccc2OC)s1
InChIInChI=1S/C14H17N3O3S/c1-3-4-9-20-14(18)15-13-17-16-12(21-13)10-7-5-6-8-11(10)19-2/h5-8H,3-4,9H2,1-2H3,(H,15,17,18)
InChIKeyGNVUBJWVPNGMKA-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.56
Rot. Bonds6

About butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate

butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 665034) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID665034
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Namebutyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nnc(-c2ccccc2OC)s1
InChIInChI=1S/C14H17N3O3S/c1-3-4-9-20-14(18)15-13-17-16-12(21-13)10-7-5-6-8-11(10)19-2/h5-8H,3-4,9H2,1-2H3,(H,15,17,18)
InChIKeyGNVUBJWVPNGMKA-UHFFFAOYSA-N
XLogP3.56
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
methyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 1382112
5-(2-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 748318
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-ethyl-5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 2174397
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamic acid methyl ester
CID 1385839
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamic acid ethyl ester
CID 665159
Phenyl [5-(1-ethylpropyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 735090
[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
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 4252621

Frequently Asked Questions

What is the IUPAC name of butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate (CID 665034) is butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate is CCCCOC(=O)Nc1nnc(-c2ccccc2OC)s1.
What is the InChIKey of butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is GNVUBJWVPNGMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-4-9-20-14(18)15-13-17-16-12(21-13)10-7-5-6-8-11(10)19-2/h5-8H,3-4,9H2,1-2H3,(H,15,17,18).
What are the key properties of butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 307.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 665034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).