N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide

C16H23BrN2OS — CID 119128773

IUPACN-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide
SMILESCN(Cc1ccccc1Br)C(=O)CCNC1CCSCC1
InChIInChI=1S/C16H23BrN2OS/c1-19(12-13-4-2-3-5-15(13)17)16(20)6-9-18-14-7-10-21-11-8-14/h2-5,14,18H,6-12H2,1H3
InChIKeyYIZJQEHQCHKEPE-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.28
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide

N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide (PubChem CID 119128773) has the molecular formula C16H23BrN2OS and a molecular weight of 371.34 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide
PubChem CID119128773
Molecular FormulaC16H23BrN2OS
Molecular Weight371.34 g/mol
Exact Mass370.07
IUPAC NameN-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide
SMILESCN(Cc1ccccc1Br)C(=O)CCNC1CCSCC1
InChIInChI=1S/C16H23BrN2OS/c1-19(12-13-4-2-3-5-15(13)17)16(20)6-9-18-14-7-10-21-11-8-14/h2-5,14,18H,6-12H2,1H3
InChIKeyYIZJQEHQCHKEPE-UHFFFAOYSA-N
XLogP3.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromophenyl)methyl]-2-(cyclopentylamino)-N-methylacetamide
CID 60647343
3-(cyclopropylamino)-N-[(2-ethoxyphenyl)methyl]-N-methylpropanamide
CID 60962807
N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46429667
N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]piperidine-4-carboxamide
CID 119321926
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
N-[(2-bromophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 54869193
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
3-amino-N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]-2-methylbutanamide
CID 120500697
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79204909
N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]-2-methyl-3-(methylamino)propanamide
CID 119780688
N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111808102
N-[(2-bromophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 112728025

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide (CID 119128773) is N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide is CN(Cc1ccccc1Br)C(=O)CCNC1CCSCC1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide?
The InChIKey is YIZJQEHQCHKEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS/c1-19(12-13-4-2-3-5-15(13)17)16(20)6-9-18-14-7-10-21-11-8-14/h2-5,14,18H,6-12H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide?
N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide has a molecular weight of 371.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide is sourced from PubChem (CID 119128773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).