2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide

C23H26ClN3O2S — CID 17188686

IUPAC2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C23H26ClN3O2S/c24-20-13-12-18(15-19(20)22(29)25-17-9-5-2-6-10-17)26-23(30)27-21(28)14-11-16-7-3-1-4-8-16/h1,3-4,7-8,12-13,15,17H,2,5-6,9-11,14H2,(H,25,29)(H2,26,27,28,30)
InChIKeyCXJOVNJUYDBVCH-UHFFFAOYSA-N
MW444.00 g/mol
LogP4.85
Rot. Bonds6

About 2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide

2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide (PubChem CID 17188686) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide
PubChem CID17188686
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C23H26ClN3O2S/c24-20-13-12-18(15-19(20)22(29)25-17-9-5-2-6-10-17)26-23(30)27-21(28)14-11-16-7-3-1-4-8-16/h1,3-4,7-8,12-13,15,17H,2,5-6,9-11,14H2,(H,25,29)(H2,26,27,28,30)
InChIKeyCXJOVNJUYDBVCH-UHFFFAOYSA-N
XLogP4.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.85
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

2-chloro-N-cyclohexyl-5-(4-phenylbutanoylamino)benzamide
CID 60540414
2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide
CID 54789372
2-chloro-N-cyclohexyl-5-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzamide
CID 54833006
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 17188698
2-chloro-N-cyclohexyl-5-(phenylcarbamoylamino)benzamide
CID 17188425
2-chloro-N-cyclohexyl-5-[[4-(2-phenylethoxy)benzoyl]amino]benzamide
CID 17188525
2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 17188749
2-chloro-5-[3-(3-chlorophenyl)propanoylamino]-N-cyclopropylbenzamide
CID 87026452
2-chloro-N-cyclohexyl-5-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]benzamide
CID 54826777
2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17188800
3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
CID 17233725
2-chloro-N-cyclohexyl-5-(cyclohexylcarbamoylamino)benzamide
CID 17188470

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide (CID 17188686) is 2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide is O=C(CCc1ccccc1)NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide?
The InChIKey is CXJOVNJUYDBVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c24-20-13-12-18(15-19(20)22(29)25-17-9-5-2-6-10-17)26-23(30)27-21(28)14-11-16-7-3-1-4-8-16/h1,3-4,7-8,12-13,15,17H,2,5-6,9-11,14H2,(H,25,29)(H2,26,27,28,30).
What are the key properties of 2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide?
2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide has a molecular weight of 444.00 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 17188686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).