N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide

C27H45N5O2S — CID 157250205

IUPACN-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide
SMILESCCCCCCCC(CCCCc1ccc(NC(=S)NC2CCCCC2)cc1)NC(=O)C(=O)NN
InChIInChI=1S/C27H45N5O2S/c1-2-3-4-5-7-13-22(29-25(33)26(34)32-28)16-11-10-12-21-17-19-24(20-18-21)31-27(35)30-23-14-8-6-9-15-23/h17-20,22-23H,2-16,28H2,1H3,(H,29,33)(H,32,34)(H2,30,31,35)
InChIKeyAWGCOQHIHUKJDU-UHFFFAOYSA-N
MW503.76 g/mol
LogP4.85
Rot. Bonds14

About N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide

N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide (PubChem CID 157250205) has the molecular formula C27H45N5O2S and a molecular weight of 503.76 g/mol. Its IUPAC name is N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide.

Molecular Properties

Compound NameN-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide
PubChem CID157250205
Molecular FormulaC27H45N5O2S
Molecular Weight503.76 g/mol
Exact Mass503.33
IUPAC NameN-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide
SMILESCCCCCCCC(CCCCc1ccc(NC(=S)NC2CCCCC2)cc1)NC(=O)C(=O)NN
InChIInChI=1S/C27H45N5O2S/c1-2-3-4-5-7-13-22(29-25(33)26(34)32-28)16-11-10-12-21-17-19-24(20-18-21)31-27(35)30-23-14-8-6-9-15-23/h17-20,22-23H,2-16,28H2,1H3,(H,29,33)(H,32,34)(H2,30,31,35)
InChIKeyAWGCOQHIHUKJDU-UHFFFAOYSA-N
XLogP4.85
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.76
LogP ≤ 54.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-3-(4-hexylphenyl)urea
CID 4231179
N'-(4-butylphenyl)-N-cycloheptyloxamide
CID 108502498
methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate
CID 943661
N-[3-[4-(cyclohexylcarbamothioylamino)phenyl]cyclohexyl]-2-hydrazinyl-2-oxoacetamide
CID 159460382
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
1-(4-butylphenyl)-3-(4-hydroxycyclohexyl)urea
CID 110890419
(2R)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45254608
2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45483181
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
N-cyclohexyl-4-(4-pentylphenyl)benzamide
CID 3315464
butyl 4-(cyclohexylcarbamoylamino)benzoate
CID 5108905

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide?
The IUPAC name of N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide (CID 157250205) is N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide.
What is the SMILES notation for N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide?
The canonical SMILES for N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide is CCCCCCCC(CCCCc1ccc(NC(=S)NC2CCCCC2)cc1)NC(=O)C(=O)NN.
What is the InChIKey of N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide?
The InChIKey is AWGCOQHIHUKJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O2S/c1-2-3-4-5-7-13-22(29-25(33)26(34)32-28)16-11-10-12-21-17-19-24(20-18-21)31-27(35)30-23-14-8-6-9-15-23/h17-20,22-23H,2-16,28H2,1H3,(H,29,33)(H,32,34)(H2,30,31,35).
What are the key properties of N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide?
N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide has a molecular weight of 503.76 g/mol, XLogP of 4.85, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclohexylcarbamothioylamino)phenyl]dodecan-5-yl]-2-hydrazinyl-2-oxoacetamide is sourced from PubChem (CID 157250205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).