N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide

C25H31N3O3S — CID 4938945

IUPACN-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-3-17-31-20-15-13-18(14-16-20)23(29)27-25(32)28(2)22-12-8-7-11-21(22)24(30)26-19-9-5-4-6-10-19/h7-8,11-16,19H,3-6,9-10,17H2,1-2H3,(H,26,30)(H,27,29,32)
InChIKeyCZYPDORUBSWIMJ-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.69
Rot. Bonds7

About N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide

N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide (PubChem CID 4938945) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide
PubChem CID4938945
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-3-17-31-20-15-13-18(14-16-20)23(29)27-25(32)28(2)22-12-8-7-11-21(22)24(30)26-19-9-5-4-6-10-19/h7-8,11-16,19H,3-6,9-10,17H2,1-2H3,(H,26,30)(H,27,29,32)
InChIKeyCZYPDORUBSWIMJ-UHFFFAOYSA-N
XLogP4.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4935816
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide
CID 4929540
N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide
CID 4929502
N-cyclohexyl-4-propoxybenzamide
CID 4938429
N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide
CID 4929534
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
N-cyclohexyl-2-[(4-methoxybenzoyl)-methylamino]benzamide
CID 4779078
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
CID 17353821
N-cyclohexyl-2-[(4-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4948989
2-[[2-(4-bromophenoxy)acetyl]-methylamino]-N-cyclohexylbenzamide
CID 4929352
N-cyclohexyl-2-[(4-hexoxybenzoyl)amino]benzamide
CID 4933656
N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide
CID 6233422

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide?
The IUPAC name of N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide (CID 4938945) is N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide.
What is the SMILES notation for N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide?
The canonical SMILES for N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide is CCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide?
The InChIKey is CZYPDORUBSWIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-3-17-31-20-15-13-18(14-16-20)23(29)27-25(32)28(2)22-12-8-7-11-21(22)24(30)26-19-9-5-4-6-10-19/h7-8,11-16,19H,3-6,9-10,17H2,1-2H3,(H,26,30)(H,27,29,32).
What are the key properties of N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide?
N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide has a molecular weight of 453.61 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide is sourced from PubChem (CID 4938945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).