2-(propan-2-ylamino)thiobenzaldehyde

C10H13NS — CID 145152570

IUPAC2-(propan-2-ylamino)thiobenzaldehyde
SMILESCC(C)Nc1ccccc1C=S
InChIInChI=1S/C10H13NS/c1-8(2)11-10-6-4-3-5-9(10)7-12/h3-8,11H,1-2H3
InChIKeyIEPAOMLEHZLEDS-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.85
Rot. Bonds3

About 2-(propan-2-ylamino)thiobenzaldehyde

2-(propan-2-ylamino)thiobenzaldehyde (PubChem CID 145152570) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-(propan-2-ylamino)thiobenzaldehyde.

Molecular Properties

Compound Name2-(propan-2-ylamino)thiobenzaldehyde
PubChem CID145152570
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2-(propan-2-ylamino)thiobenzaldehyde
SMILESCC(C)Nc1ccccc1C=S
InChIInChI=1S/C10H13NS/c1-8(2)11-10-6-4-3-5-9(10)7-12/h3-8,11H,1-2H3
InChIKeyIEPAOMLEHZLEDS-UHFFFAOYSA-N
XLogP2.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
N-propan-2-yl-2-[2-(propan-2-ylamino)phenyl]sulfanylaniline
CID 100988560
2-(1-hydroxyethyl)thiobenzaldehyde
CID 88504107
2-ethynyl-N-propan-2-ylaniline
CID 118111818
2-bromo-3-chloro-N-propan-2-ylaniline
CID 103478632
2-[hydroxy(dimethyl)silyl]-N-propan-2-ylaniline
CID 90364928
N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline
CID 174245756
2-benzyl-N-propan-2-ylaniline
CID 13262632
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
3-phosphanyl-1-N,2-N-di(propan-2-yl)benzene-1,2-diamine
CID 90329258
N-(2-formylphenyl)-2-methylpropanamide
CID 54327705

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)thiobenzaldehyde?
The IUPAC name of 2-(propan-2-ylamino)thiobenzaldehyde (CID 145152570) is 2-(propan-2-ylamino)thiobenzaldehyde.
What is the SMILES notation for 2-(propan-2-ylamino)thiobenzaldehyde?
The canonical SMILES for 2-(propan-2-ylamino)thiobenzaldehyde is CC(C)Nc1ccccc1C=S.
What is the InChIKey of 2-(propan-2-ylamino)thiobenzaldehyde?
The InChIKey is IEPAOMLEHZLEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-8(2)11-10-6-4-3-5-9(10)7-12/h3-8,11H,1-2H3.
What are the key properties of 2-(propan-2-ylamino)thiobenzaldehyde?
2-(propan-2-ylamino)thiobenzaldehyde has a molecular weight of 179.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)thiobenzaldehyde is sourced from PubChem (CID 145152570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).