4-butoxy-N-(4-methylphenyl)benzenecarbothioamide

C18H21NOS — CID 71385630

IUPAC4-butoxy-N-(4-methylphenyl)benzenecarbothioamide
SMILESCCCCOc1ccc(C(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NOS/c1-3-4-13-20-17-11-7-15(8-12-17)18(21)19-16-9-5-14(2)6-10-16/h5-12H,3-4,13H2,1-2H3,(H,19,21)
InChIKeyVGDZWWLPIDWEBO-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.96
Rot. Bonds6

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

4-butoxy-N-(4-methylphenyl)benzenecarbothioamide (PubChem CID 71385630) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-butoxy-N-(4-methylphenyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-butoxy-N-(4-methylphenyl)benzenecarbothioamide
PubChem CID71385630
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name4-butoxy-N-(4-methylphenyl)benzenecarbothioamide
SMILESCCCCOc1ccc(C(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NOS/c1-3-4-13-20-17-11-7-15(8-12-17)18(21)19-16-9-5-14(2)6-10-16/h5-12H,3-4,13H2,1-2H3,(H,19,21)
InChIKeyVGDZWWLPIDWEBO-UHFFFAOYSA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methoxyphenyl)benzenecarbothioamide
CID 71385643
2-(4-butoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 4732728
1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea
CID 95559277
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
(2S)-N-(4-butoxyphenyl)-2-(4-methylphenoxy)propanamide
CID 8757338
4-butoxy-N-cyclopropyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4601773
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590
4-(4-methylphenyl)-4-oxo-N-(4-propoxyphenyl)butanamide
CID 110493382
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-[4-(4-methyl-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 71261026
(4-methylphenyl) 4-butoxybenzoate
CID 23011518

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(4-methylphenyl)benzenecarbothioamide?
The IUPAC name of 4-butoxy-N-(4-methylphenyl)benzenecarbothioamide (CID 71385630) is 4-butoxy-N-(4-methylphenyl)benzenecarbothioamide.
What is the SMILES notation for 4-butoxy-N-(4-methylphenyl)benzenecarbothioamide?
The canonical SMILES for 4-butoxy-N-(4-methylphenyl)benzenecarbothioamide is CCCCOc1ccc(C(=S)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 4-butoxy-N-(4-methylphenyl)benzenecarbothioamide?
The InChIKey is VGDZWWLPIDWEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-3-4-13-20-17-11-7-15(8-12-17)18(21)19-16-9-5-14(2)6-10-16/h5-12H,3-4,13H2,1-2H3,(H,19,21).
What are the key properties of 4-butoxy-N-(4-methylphenyl)benzenecarbothioamide?
4-butoxy-N-(4-methylphenyl)benzenecarbothioamide has a molecular weight of 299.44 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(4-methylphenyl)benzenecarbothioamide is sourced from PubChem (CID 71385630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).