4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide

C18H21NO2S — CID 71385643

IUPAC4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide
SMILESCCCCOc1ccc(C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H21NO2S/c1-3-4-13-21-17-9-5-14(6-10-17)18(22)19-15-7-11-16(20-2)12-8-15/h5-12H,3-4,13H2,1-2H3,(H,19,22)
InChIKeyOPBCSUYODIONJY-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.66
Rot. Bonds7

About 4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide

4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide (PubChem CID 71385643) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide
PubChem CID71385643
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide
SMILESCCCCOc1ccc(C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H21NO2S/c1-3-4-13-21-17-9-5-14(6-10-17)18(22)19-15-7-11-16(20-2)12-8-15/h5-12H,3-4,13H2,1-2H3,(H,19,22)
InChIKeyOPBCSUYODIONJY-UHFFFAOYSA-N
XLogP4.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(4-methylphenyl)benzenecarbothioamide
CID 71385630
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea
CID 95559277
N-[2-[(4-butoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 10811951
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
1-methoxy-4-tetradecoxybenzene
CID 91712423
N'-(4-butoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2194197

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide?
The IUPAC name of 4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide (CID 71385643) is 4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide.
What is the SMILES notation for 4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide?
The canonical SMILES for 4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide is CCCCOc1ccc(C(=S)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide?
The InChIKey is OPBCSUYODIONJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-3-4-13-21-17-9-5-14(6-10-17)18(22)19-15-7-11-16(20-2)12-8-15/h5-12H,3-4,13H2,1-2H3,(H,19,22).
What are the key properties of 4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide?
4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide has a molecular weight of 315.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide is sourced from PubChem (CID 71385643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).