1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea

C21H22N4S — CID 3929171

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
SMILESS=C(NCCC1=CCCCC1)Nc1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C21H22N4S/c26-21(22-13-12-15-6-2-1-3-7-15)23-16-10-11-19-20(14-16)25-18-9-5-4-8-17(18)24-19/h4-6,8-11,14H,1-3,7,12-13H2,(H2,22,23,26)
InChIKeyZWJCTPRVVLEULF-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.96
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea (PubChem CID 3929171) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
PubChem CID3929171
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
SMILESS=C(NCCC1=CCCCC1)Nc1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C21H22N4S/c26-21(22-13-12-15-6-2-1-3-7-15)23-16-10-11-19-20(14-16)25-18-9-5-4-8-17(18)24-19/h4-6,8-11,14H,1-3,7,12-13H2,(H2,22,23,26)
InChIKeyZWJCTPRVVLEULF-UHFFFAOYSA-N
XLogP4.96
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970844
1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea
CID 3399820
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3523210
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalin-6-ylurea
CID 4000468
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
CID 909201
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8617762
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100601941
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567871
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea (CID 3929171) is 1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea is S=C(NCCC1=CCCCC1)Nc1ccc2nc3ccccc3nc2c1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea?
The InChIKey is ZWJCTPRVVLEULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c26-21(22-13-12-15-6-2-1-3-7-15)23-16-10-11-19-20(14-16)25-18-9-5-4-8-17(18)24-19/h4-6,8-11,14H,1-3,7,12-13H2,(H2,22,23,26).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea has a molecular weight of 362.50 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea is sourced from PubChem (CID 3929171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).