2-(4-tert-butylanilino)benzenecarbothioamide

C17H20N2S — CID 28534235

IUPAC2-(4-tert-butylanilino)benzenecarbothioamide
SMILESCC(C)(C)c1ccc(Nc2ccccc2C(N)=S)cc1
InChIInChI=1S/C17H20N2S/c1-17(2,3)12-8-10-13(11-9-12)19-15-7-5-4-6-14(15)16(18)20/h4-11,19H,1-3H3,(H2,18,20)
InChIKeyOTLWJWVVGOIDRR-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.36
Rot. Bonds3

About 2-(4-tert-butylanilino)benzenecarbothioamide

2-(4-tert-butylanilino)benzenecarbothioamide (PubChem CID 28534235) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-(4-tert-butylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(4-tert-butylanilino)benzenecarbothioamide
PubChem CID28534235
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name2-(4-tert-butylanilino)benzenecarbothioamide
SMILESCC(C)(C)c1ccc(Nc2ccccc2C(N)=S)cc1
InChIInChI=1S/C17H20N2S/c1-17(2,3)12-8-10-13(11-9-12)19-15-7-5-4-6-14(15)16(18)20/h4-11,19H,1-3H3,(H2,18,20)
InChIKeyOTLWJWVVGOIDRR-UHFFFAOYSA-N
XLogP4.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylanilino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
2-(4-butylanilino)benzenecarbothioamide
CID 43378508
2-(tert-butylamino)benzenecarbothioamide
CID 28600889
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
2-(2-chloroanilino)benzenecarbothioamide
CID 28601867
2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
CID 82817488
2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63669302
2-(2,6-dibromoanilino)benzenecarbothioamide
CID 107600507
2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
CID 107277851
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
CID 63513244

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylanilino)benzenecarbothioamide?
The IUPAC name of 2-(4-tert-butylanilino)benzenecarbothioamide (CID 28534235) is 2-(4-tert-butylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-(4-tert-butylanilino)benzenecarbothioamide?
The canonical SMILES for 2-(4-tert-butylanilino)benzenecarbothioamide is CC(C)(C)c1ccc(Nc2ccccc2C(N)=S)cc1.
What is the InChIKey of 2-(4-tert-butylanilino)benzenecarbothioamide?
The InChIKey is OTLWJWVVGOIDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-17(2,3)12-8-10-13(11-9-12)19-15-7-5-4-6-14(15)16(18)20/h4-11,19H,1-3H3,(H2,18,20).
What are the key properties of 2-(4-tert-butylanilino)benzenecarbothioamide?
2-(4-tert-butylanilino)benzenecarbothioamide has a molecular weight of 284.43 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylanilino)benzenecarbothioamide is sourced from PubChem (CID 28534235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).