3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide

C13H19BrN2S — CID 54998442

IUPAC3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)Cc1ccccc1Br
InChIInChI=1S/C13H19BrN2S/c1-10(2)16(8-7-13(15)17)9-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H2,15,17)
InChIKeyXXURYDIARZHCHI-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.34
Rot. Bonds6

About 3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide

3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide (PubChem CID 54998442) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide
PubChem CID54998442
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)Cc1ccccc1Br
InChIInChI=1S/C13H19BrN2S/c1-10(2)16(8-7-13(15)17)9-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H2,15,17)
InChIKeyXXURYDIARZHCHI-UHFFFAOYSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide
CID 62699551
3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide
CID 106863520
2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile
CID 62047839
2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 61416527
3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide
CID 112650348
N'-hydroxy-3-[naphthalen-1-ylmethyl(propan-2-yl)amino]propanimidamide
CID 76911368
3-[(2-ethylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057399
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 54999669
3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide
CID 104776587
2-[[propan-2-yl(propyl)amino]methyl]phenol
CID 79038025
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide (CID 54998442) is 3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide is CC(C)N(CCC(N)=S)Cc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide?
The InChIKey is XXURYDIARZHCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-10(2)16(8-7-13(15)17)9-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide?
3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide has a molecular weight of 315.28 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 54998442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).