3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide

C14H21ClN2S — CID 106863520

IUPAC3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide
SMILESCc1ccc(CN(CCC(N)=S)C(C)C)c(Cl)c1
InChIInChI=1S/C14H21ClN2S/c1-10(2)17(7-6-14(16)18)9-12-5-4-11(3)8-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H2,16,18)
InChIKeyGTWKHNRYAVRXTC-UHFFFAOYSA-N
MW284.86 g/mol
LogP3.54
Rot. Bonds6

About 3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide

3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide (PubChem CID 106863520) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide
PubChem CID106863520
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide
SMILESCc1ccc(CN(CCC(N)=S)C(C)C)c(Cl)c1
InChIInChI=1S/C14H21ClN2S/c1-10(2)17(7-6-14(16)18)9-12-5-4-11(3)8-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H2,16,18)
InChIKeyGTWKHNRYAVRXTC-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 53.54
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

2-(2-chloro-4-methylphenyl)ethanethioamide
CID 106863362
3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide
CID 54998442
3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline
CID 106864207
N-(3-amino-3-sulfanylidenepropyl)-2-(2,5-dimethylphenyl)-N-propan-2-ylacetamide
CID 62538513
1-[(2-chloro-4-methylphenyl)methyl]-1-methylhydrazine
CID 142181266
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 65317522
2-[(4-bromo-2-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 48935476
3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide
CID 62699551
N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
CID 54997894
3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide
CID 112650348
2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115880081
3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide
CID 106863814

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide (CID 106863520) is 3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide is Cc1ccc(CN(CCC(N)=S)C(C)C)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide?
The InChIKey is GTWKHNRYAVRXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c1-10(2)17(7-6-14(16)18)9-12-5-4-11(3)8-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H2,16,18).
What are the key properties of 3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide?
3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide has a molecular weight of 284.86 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 106863520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).