4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide

C27H35N3O2S — CID 17235258

IUPAC4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CCC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H35N3O2S/c1-27(2,3)21-12-10-20(11-13-21)25(32)28-22-14-16-23(17-15-22)29-26(33)30-24(31)18-9-19-7-5-4-6-8-19/h10-17,19H,4-9,18H2,1-3H3,(H,28,32)(H2,29,30,31,33)
InChIKeyZAYQUHXQBCYDJO-UHFFFAOYSA-N
MW465.66 g/mol
LogP6.41
Rot. Bonds6

About 4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide

4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide (PubChem CID 17235258) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
PubChem CID17235258
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Name4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CCC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H35N3O2S/c1-27(2,3)21-12-10-20(11-13-21)25(32)28-22-14-16-23(17-15-22)29-26(33)30-24(31)18-9-19-7-5-4-6-8-19/h10-17,19H,4-9,18H2,1-3H3,(H,28,32)(H2,29,30,31,33)
InChIKeyZAYQUHXQBCYDJO-UHFFFAOYSA-N
XLogP6.41
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide
CID 17205331
N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 17188061
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 4934825
3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 26165007
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
3-cyclohexyl-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 4940830
3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
CID 17233725
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642
N-cyclohexyl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786593
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide (CID 17235258) is 4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CCC3CCCCC3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide?
The InChIKey is ZAYQUHXQBCYDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-27(2,3)21-12-10-20(11-13-21)25(32)28-22-14-16-23(17-15-22)29-26(33)30-24(31)18-9-19-7-5-4-6-8-19/h10-17,19H,4-9,18H2,1-3H3,(H,28,32)(H2,29,30,31,33).
What are the key properties of 4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide?
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide has a molecular weight of 465.66 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 17235258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).