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

C14H17BrN4OS — CID 80618727

IUPACN-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)N(C)Cc2ccc(Br)cc2)s1
InChIInChI=1S/C14H17BrN4OS/c1-3-8-16-14-18-17-12(21-14)13(20)19(2)9-10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyKWNCCCHVQNCNIZ-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.39
Rot. Bonds6

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

N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80618727) has the molecular formula C14H17BrN4OS and a molecular weight of 369.29 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80618727
Molecular FormulaC14H17BrN4OS
Molecular Weight369.29 g/mol
Exact Mass368.03
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)N(C)Cc2ccc(Br)cc2)s1
InChIInChI=1S/C14H17BrN4OS/c1-3-8-16-14-18-17-12(21-14)13(20)19(2)9-10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyKWNCCCHVQNCNIZ-UHFFFAOYSA-N
XLogP3.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.39
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-[(4-chlorophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618069
N-methyl-5-(propylamino)-N-(pyridin-4-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80614863
5-amino-N-[(4-bromophenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80617538
N-[(5-bromothiophen-3-yl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80616948
N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 16500163
N-(2-ethoxyethyl)-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 81074558
N-methyl-5-(propylamino)-N-pyridin-4-yl-1,3,4-thiadiazole-2-carboxamide
CID 106937223
N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80616942
N-(3,5-dimethylphenyl)-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80619362
N-(4-methoxyphenyl)-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618566
N-[(5-chlorothiophen-2-yl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80615833

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80618727) is N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is CCCNc1nnc(C(=O)N(C)Cc2ccc(Br)cc2)s1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KWNCCCHVQNCNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4OS/c1-3-8-16-14-18-17-12(21-14)13(20)19(2)9-10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,16,18).
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 369.29 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80618727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).