[4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid

C18H26N4O2S — CID 57196630

IUPAC[4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid
SMILESNC(=S)NN=C(CCCN(C(=O)O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C18H26N4O2S/c19-17(25)21-20-16(14-8-3-1-4-9-14)12-7-13-22(18(23)24)15-10-5-2-6-11-15/h1,3-4,8-9,15H,2,5-7,10-13H2,(H,23,24)(H3,19,21,25)
InChIKeyKABKZCFNDQDQME-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.32
Rot. Bonds7

About [4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid

[4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid (PubChem CID 57196630) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is [4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid.

Molecular Properties

Compound Name[4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid
PubChem CID57196630
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name[4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid
SMILESNC(=S)NN=C(CCCN(C(=O)O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C18H26N4O2S/c19-17(25)21-20-16(14-8-3-1-4-9-14)12-7-13-22(18(23)24)15-10-5-2-6-11-15/h1,3-4,8-9,15H,2,5-7,10-13H2,(H,23,24)(H3,19,21,25)
InChIKeyKABKZCFNDQDQME-UHFFFAOYSA-N
XLogP3.32
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid?
The IUPAC name of [4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid (CID 57196630) is [4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid.
What is the SMILES notation for [4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid?
The canonical SMILES for [4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid is NC(=S)NN=C(CCCN(C(=O)O)C1CCCCC1)c1ccccc1.
What is the InChIKey of [4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid?
The InChIKey is KABKZCFNDQDQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c19-17(25)21-20-16(14-8-3-1-4-9-14)12-7-13-22(18(23)24)15-10-5-2-6-11-15/h1,3-4,8-9,15H,2,5-7,10-13H2,(H,23,24)(H3,19,21,25).
What are the key properties of [4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid?
[4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid has a molecular weight of 362.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid is sourced from PubChem (CID 57196630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).