N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide

C13H15BrN4OS — CID 80616942

IUPACN-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)N(C)Cc2ccccc2Br)s1
InChIInChI=1S/C13H15BrN4OS/c1-3-15-13-17-16-11(20-13)12(19)18(2)8-9-6-4-5-7-10(9)14/h4-7H,3,8H2,1-2H3,(H,15,17)
InChIKeyIFKKFIYZDXNZJX-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.00
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide

N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80616942) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID80616942
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC NameN-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)N(C)Cc2ccccc2Br)s1
InChIInChI=1S/C13H15BrN4OS/c1-3-15-13-17-16-11(20-13)12(19)18(2)8-9-6-4-5-7-10(9)14/h4-7H,3,8H2,1-2H3,(H,15,17)
InChIKeyIFKKFIYZDXNZJX-UHFFFAOYSA-N
XLogP3.00
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80616317
N-[(5-bromothiophen-3-yl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80616948
N-[(5-chlorothiophen-2-yl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80615833
N-methyl-5-(propylamino)-N-(pyridin-4-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80614863
N,N-diethyl-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615426
4,5-dibromo-N-[(2-bromophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 78906851
5-(ethylamino)-N-(2-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615969
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
4-amino-N-[(2-bromophenyl)methyl]-N-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116663151
N-(cyclopropylmethyl)-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80615771
N-[(2-bromophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60641092
N-[(2-bromophenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 60630938

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 80616942) is N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide is CCNc1nnc(C(=O)N(C)Cc2ccccc2Br)s1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IFKKFIYZDXNZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-3-15-13-17-16-11(20-13)12(19)18(2)8-9-6-4-5-7-10(9)14/h4-7H,3,8H2,1-2H3,(H,15,17).
What are the key properties of N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide?
N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 355.26 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80616942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).