4-(4-propoxyanilino)benzenecarbothioamide

C16H18N2OS — CID 62327993

IUPAC4-(4-propoxyanilino)benzenecarbothioamide
SMILESCCCOc1ccc(Nc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C16H18N2OS/c1-2-11-19-15-9-7-14(8-10-15)18-13-5-3-12(4-6-13)16(17)20/h3-10,18H,2,11H2,1H3,(H2,17,20)
InChIKeyJEZFSSMAFXZUQY-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.85
Rot. Bonds6

About 4-(4-propoxyanilino)benzenecarbothioamide

4-(4-propoxyanilino)benzenecarbothioamide (PubChem CID 62327993) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(4-propoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(4-propoxyanilino)benzenecarbothioamide
PubChem CID62327993
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name4-(4-propoxyanilino)benzenecarbothioamide
SMILESCCCOc1ccc(Nc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C16H18N2OS/c1-2-11-19-15-9-7-14(8-10-15)18-13-5-3-12(4-6-13)16(17)20/h3-10,18H,2,11H2,1H3,(H2,17,20)
InChIKeyJEZFSSMAFXZUQY-UHFFFAOYSA-N
XLogP3.85
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-propoxyphenyl)benzene-1,2,4-triamine
CID 106750723
2-(4-propoxyanilino)pyridine-3-carbothioamide
CID 62327992
4-(3-pentoxypropoxy)benzenecarbothioamide
CID 43291486
5-bromo-2-(4-propoxyanilino)benzenecarbothioamide
CID 114891694
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
O-ethyl 4-propoxybenzenecarbothioate
CID 131848958
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
N-(4-anilinophenyl)-4-propoxybenzamide
CID 4938354
[1-(4-propoxyphenyl)ethylideneamino]thiourea
CID 4529421
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
4-anilinobenzenecarbothioamide
CID 3008553

Frequently Asked Questions

What is the IUPAC name of 4-(4-propoxyanilino)benzenecarbothioamide?
The IUPAC name of 4-(4-propoxyanilino)benzenecarbothioamide (CID 62327993) is 4-(4-propoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 4-(4-propoxyanilino)benzenecarbothioamide?
The canonical SMILES for 4-(4-propoxyanilino)benzenecarbothioamide is CCCOc1ccc(Nc2ccc(C(N)=S)cc2)cc1.
What is the InChIKey of 4-(4-propoxyanilino)benzenecarbothioamide?
The InChIKey is JEZFSSMAFXZUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-11-19-15-9-7-14(8-10-15)18-13-5-3-12(4-6-13)16(17)20/h3-10,18H,2,11H2,1H3,(H2,17,20).
What are the key properties of 4-(4-propoxyanilino)benzenecarbothioamide?
4-(4-propoxyanilino)benzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 62327993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).