(2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

C12H13Br2N5OS — CID 2439145

IUPAC(2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCc1cc(Br)c(NC(=O)[C@H](C)Sc2nnnn2C)c(Br)c1
InChIInChI=1S/C12H13Br2N5OS/c1-6-4-8(13)10(9(14)5-6)15-11(20)7(2)21-12-16-17-18-19(12)3/h4-5,7H,1-3H3,(H,15,20)/t7-/m0/s1
InChIKeyAIVPNJVBRWYBGH-ZETCQYMHSA-N
MW435.15 g/mol
LogP3.16
Rot. Bonds4

About (2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

(2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 2439145) has the molecular formula C12H13Br2N5OS and a molecular weight of 435.15 g/mol. Its IUPAC name is (2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID2439145
Molecular FormulaC12H13Br2N5OS
Molecular Weight435.15 g/mol
Exact Mass432.92
IUPAC Name(2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCc1cc(Br)c(NC(=O)[C@H](C)Sc2nnnn2C)c(Br)c1
InChIInChI=1S/C12H13Br2N5OS/c1-6-4-8(13)10(9(14)5-6)15-11(20)7(2)21-12-16-17-18-19(12)3/h4-5,7H,1-3H3,(H,15,20)/t7-/m0/s1
InChIKeyAIVPNJVBRWYBGH-ZETCQYMHSA-N
XLogP3.16
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.15
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7532959
(2R)-N-(2-chloro-4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2460676
N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 18281964
(2S)-N-(5-chloro-2-pyridinyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2630257
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7878048
2-(1-methyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16525334
(2R)-N-[(2-fluorophenyl)carbamoyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 32709626
(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 8021932
(2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 8020095
N'-[(2R)-2-(1-methyltetrazol-5-yl)sulfanylpropanoyl]benzohydrazide
CID 8873153
(2S)-N-benzyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 7042204
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 25407940

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 2439145) is (2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is Cc1cc(Br)c(NC(=O)[C@H](C)Sc2nnnn2C)c(Br)c1.
What is the InChIKey of (2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is AIVPNJVBRWYBGH-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13Br2N5OS/c1-6-4-8(13)10(9(14)5-6)15-11(20)7(2)21-12-16-17-18-19(12)3/h4-5,7H,1-3H3,(H,15,20)/t7-/m0/s1.
What are the key properties of (2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
(2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 435.15 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 2439145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).