3-anilino-2-methylpropanethioamide

C10H14N2S — CID 82075999

IUPAC3-anilino-2-methylpropanethioamide
SMILESCC(CNc1ccccc1)C(N)=S
InChIInChI=1S/C10H14N2S/c1-8(10(11)13)7-12-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H2,11,13)
InChIKeyVTIDZZSAJCETGN-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.02
Rot. Bonds4

About 3-anilino-2-methylpropanethioamide

3-anilino-2-methylpropanethioamide (PubChem CID 82075999) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-anilino-2-methylpropanethioamide.

Molecular Properties

Compound Name3-anilino-2-methylpropanethioamide
PubChem CID82075999
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name3-anilino-2-methylpropanethioamide
SMILESCC(CNc1ccccc1)C(N)=S
InChIInChI=1S/C10H14N2S/c1-8(10(11)13)7-12-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H2,11,13)
InChIKeyVTIDZZSAJCETGN-UHFFFAOYSA-N
XLogP2.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroanilino)-2-methylpropanethioamide
CID 82081467
3-anilino-2-methyl-1-phenylpropan-1-one
CID 13467340
N-(3-amino-2-methyl-3-sulfanylidenepropyl)benzamide
CID 62668191
3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
CID 82086359
(2R)-3-methyl-1-N-phenylbutane-1,2-diamine
CID 89354678
1-amino-2-anilinoethanol
CID 54286676
N-(2-bromopropyl)aniline
CID 13183607
2-methyl-3-(4-phenylanilino)propanoic acid
CID 62253496
2-fluoro-N'-phenylpropane-1,3-diamine
CID 105433807
3-amino-2-(anilinomethyl)butanoic acid
CID 22626953
1-anilino-3,3-dimethylbutan-2-ol
CID 10607819
N-(2-methylsulfanylpropyl)aniline
CID 62582287

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-methylpropanethioamide?
The IUPAC name of 3-anilino-2-methylpropanethioamide (CID 82075999) is 3-anilino-2-methylpropanethioamide.
What is the SMILES notation for 3-anilino-2-methylpropanethioamide?
The canonical SMILES for 3-anilino-2-methylpropanethioamide is CC(CNc1ccccc1)C(N)=S.
What is the InChIKey of 3-anilino-2-methylpropanethioamide?
The InChIKey is VTIDZZSAJCETGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-8(10(11)13)7-12-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H2,11,13).
What are the key properties of 3-anilino-2-methylpropanethioamide?
3-anilino-2-methylpropanethioamide has a molecular weight of 194.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-methylpropanethioamide is sourced from PubChem (CID 82075999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).