butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate

C14H16BrN3O2S — CID 108742018

IUPACbutyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C14H16BrN3O2S/c1-3-4-9-20-14(19)18(2)13-17-16-12(21-13)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyOKXSMEJHISPHRN-UHFFFAOYSA-N
MW370.27 g/mol
LogP4.34
Rot. Bonds5

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

butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate (PubChem CID 108742018) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebutyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate
PubChem CID108742018
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Namebutyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C14H16BrN3O2S/c1-3-4-9-20-14(19)18(2)13-17-16-12(21-13)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyOKXSMEJHISPHRN-UHFFFAOYSA-N
XLogP4.34
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide
CID 108764568
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
CID 108764475
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108741998
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
CID 108741966
3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108764498
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 108742063
methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742051
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide
CID 108764558
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
CID 108742002
methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742076
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 108764529
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3,4-difluoro-N-methylbenzamide
CID 108742083

Frequently Asked Questions

What is the IUPAC name of butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate?
The IUPAC name of butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate (CID 108742018) is butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate?
The canonical SMILES for butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate is CCCCOC(=O)N(C)c1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate?
The InChIKey is OKXSMEJHISPHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-3-4-9-20-14(19)18(2)13-17-16-12(21-13)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate?
butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate has a molecular weight of 370.27 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 108742018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).