2-(4-butylanilino)benzenecarbothioamide

C17H20N2S — CID 43378508

IUPAC2-(4-butylanilino)benzenecarbothioamide
SMILESCCCCc1ccc(Nc2ccccc2C(N)=S)cc1
InChIInChI=1S/C17H20N2S/c1-2-3-6-13-9-11-14(12-10-13)19-16-8-5-4-7-15(16)17(18)20/h4-5,7-12,19H,2-3,6H2,1H3,(H2,18,20)
InChIKeyTXLLGDRSDYRWIE-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.41
Rot. Bonds6

About 2-(4-butylanilino)benzenecarbothioamide

2-(4-butylanilino)benzenecarbothioamide (PubChem CID 43378508) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-(4-butylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(4-butylanilino)benzenecarbothioamide
PubChem CID43378508
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name2-(4-butylanilino)benzenecarbothioamide
SMILESCCCCc1ccc(Nc2ccccc2C(N)=S)cc1
InChIInChI=1S/C17H20N2S/c1-2-3-6-13-9-11-14(12-10-13)19-16-8-5-4-7-15(16)17(18)20/h4-5,7-12,19H,2-3,6H2,1H3,(H2,18,20)
InChIKeyTXLLGDRSDYRWIE-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.41
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

1-[2-(4-pentylanilino)phenyl]ethanone
CID 155289993
2-(4-decylanilino)benzoic acid
CID 44539112
2-(4-tert-butylanilino)benzenecarbothioamide
CID 28534235
2-(4-ethylanilino)benzamide
CID 177472959
2-[2-(4-butylanilino)phenyl]acetic acid
CID 18546340
2-[(4-butylanilino)methyl]benzamide
CID 43378453
4-(4-butylphenyl)-N-phenylaniline
CID 141426915
2-[(4-butylphenyl)sulfonylamino]benzamide
CID 3869387
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
2-(4-butylanilino)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 164621073
2-(3-butylanilino)benzoic acid
CID 86186147
2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide
CID 8969854

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylanilino)benzenecarbothioamide?
The IUPAC name of 2-(4-butylanilino)benzenecarbothioamide (CID 43378508) is 2-(4-butylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-(4-butylanilino)benzenecarbothioamide?
The canonical SMILES for 2-(4-butylanilino)benzenecarbothioamide is CCCCc1ccc(Nc2ccccc2C(N)=S)cc1.
What is the InChIKey of 2-(4-butylanilino)benzenecarbothioamide?
The InChIKey is TXLLGDRSDYRWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-2-3-6-13-9-11-14(12-10-13)19-16-8-5-4-7-15(16)17(18)20/h4-5,7-12,19H,2-3,6H2,1H3,(H2,18,20).
What are the key properties of 2-(4-butylanilino)benzenecarbothioamide?
2-(4-butylanilino)benzenecarbothioamide has a molecular weight of 284.43 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylanilino)benzenecarbothioamide is sourced from PubChem (CID 43378508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).