1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea

C25H36N6O2S — CID 152746094

IUPAC1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea
SMILESCCCCCC(=O)NNc1ccc(NC(=S)Nc2ccc(NNC(=O)CCCCC)cc2)cc1
InChIInChI=1S/C25H36N6O2S/c1-3-5-7-9-23(32)30-28-21-15-11-19(12-16-21)26-25(34)27-20-13-17-22(18-14-20)29-31-24(33)10-8-6-4-2/h11-18,28-29H,3-10H2,1-2H3,(H,30,32)(H,31,33)(H2,26,27,34)
InChIKeySLEWHFNVJNASHI-UHFFFAOYSA-N
MW484.67 g/mol
LogP5.54
Rot. Bonds14

About 1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea

1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea (PubChem CID 152746094) has the molecular formula C25H36N6O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is 1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea.

Molecular Properties

Compound Name1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea
PubChem CID152746094
Molecular FormulaC25H36N6O2S
Molecular Weight484.67 g/mol
Exact Mass484.26
IUPAC Name1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea
SMILESCCCCCC(=O)NNc1ccc(NC(=S)Nc2ccc(NNC(=O)CCCCC)cc2)cc1
InChIInChI=1S/C25H36N6O2S/c1-3-5-7-9-23(32)30-28-21-15-11-19(12-16-21)26-25(34)27-20-13-17-22(18-14-20)29-31-24(33)10-8-6-4-2/h11-18,28-29H,3-10H2,1-2H3,(H,30,32)(H,31,33)(H2,26,27,34)
InChIKeySLEWHFNVJNASHI-UHFFFAOYSA-N
XLogP5.54
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.67
LogP ≤ 55.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
CID 139759322
N-[4-[(hexanoylamino)carbamoyl]phenyl]pentanamide
CID 4953980

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea?
The IUPAC name of 1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea (CID 152746094) is 1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea.
What is the SMILES notation for 1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea?
The canonical SMILES for 1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea is CCCCCC(=O)NNc1ccc(NC(=S)Nc2ccc(NNC(=O)CCCCC)cc2)cc1.
What is the InChIKey of 1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea?
The InChIKey is SLEWHFNVJNASHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2S/c1-3-5-7-9-23(32)30-28-21-15-11-19(12-16-21)26-25(34)27-20-13-17-22(18-14-20)29-31-24(33)10-8-6-4-2/h11-18,28-29H,3-10H2,1-2H3,(H,30,32)(H,31,33)(H2,26,27,34).
What are the key properties of 1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea?
1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea has a molecular weight of 484.67 g/mol, XLogP of 5.54, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea is sourced from PubChem (CID 152746094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).