3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide

C23H35N3O3S — CID 4934904

IUPAC3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C23H35N3O3S/c1-2-3-4-8-17-29-20-14-12-19(13-15-20)22(28)25-26-23(30)24-21(27)16-11-18-9-6-5-7-10-18/h12-15,18H,2-11,16-17H2,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyLUFRGUZSQGINDI-UHFFFAOYSA-N
MW433.62 g/mol
LogP4.64
Rot. Bonds10

About 3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide

3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide (PubChem CID 4934904) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is 3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide
PubChem CID4934904
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC Name3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C23H35N3O3S/c1-2-3-4-8-17-29-20-14-12-19(13-15-20)22(28)25-26-23(30)24-21(27)16-11-18-9-6-5-7-10-18/h12-15,18H,2-11,16-17H2,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyLUFRGUZSQGINDI-UHFFFAOYSA-N
XLogP4.64
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide
CID 54791321
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[4-(2-cyclohexylethoxy)phenyl]-4-heptoxybenzamide
CID 17137747
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
1-tert-butyl-3-[(4-hexoxybenzoyl)amino]thiourea
CID 9425629
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934640
N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 4934825
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide (CID 4934904) is 3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide is CCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)CCC2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide?
The InChIKey is LUFRGUZSQGINDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-2-3-4-8-17-29-20-14-12-19(13-15-20)22(28)25-26-23(30)24-21(27)16-11-18-9-6-5-7-10-18/h12-15,18H,2-11,16-17H2,1H3,(H,25,28)(H2,24,26,27,30).
What are the key properties of 3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide?
3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide has a molecular weight of 433.62 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide is sourced from PubChem (CID 4934904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).