1-benzyl-3-(1-cyclohexylethylideneamino)thiourea

C16H23N3S — CID 4083205

IUPAC1-benzyl-3-(1-cyclohexylethylideneamino)thiourea
SMILESCC(=NNC(=S)NCc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H23N3S/c1-13(15-10-6-3-7-11-15)18-19-16(20)17-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H2,17,19,20)
InChIKeyPHMKYEVZMYSAFQ-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.61
Rot. Bonds4

About 1-benzyl-3-(1-cyclohexylethylideneamino)thiourea

1-benzyl-3-(1-cyclohexylethylideneamino)thiourea (PubChem CID 4083205) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-benzyl-3-(1-cyclohexylethylideneamino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(1-cyclohexylethylideneamino)thiourea
PubChem CID4083205
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-benzyl-3-(1-cyclohexylethylideneamino)thiourea
SMILESCC(=NNC(=S)NCc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H23N3S/c1-13(15-10-6-3-7-11-15)18-19-16(20)17-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H2,17,19,20)
InChIKeyPHMKYEVZMYSAFQ-UHFFFAOYSA-N
XLogP3.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea
CID 7800933
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
1-benzyl-3-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]thiourea
CID 6263985
1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea
CID 4136086
1-benzyl-3-(ethylideneamino)thiourea
CID 171138414
1-benzyl-3-[(1R,2R)-2-hydroxycyclohexyl]thiourea
CID 40622519
1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
CID 40622518
1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
CID 7612843
N-benzylcyclopentanecarboxamide
CID 835634
1-(azepan-1-yl)-3-benzylthiourea
CID 1280764
1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea
CID 6039280
N-benzylethanethioamide
CID 3598879

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-cyclohexylethylideneamino)thiourea?
The IUPAC name of 1-benzyl-3-(1-cyclohexylethylideneamino)thiourea (CID 4083205) is 1-benzyl-3-(1-cyclohexylethylideneamino)thiourea.
What is the SMILES notation for 1-benzyl-3-(1-cyclohexylethylideneamino)thiourea?
The canonical SMILES for 1-benzyl-3-(1-cyclohexylethylideneamino)thiourea is CC(=NNC(=S)NCc1ccccc1)C1CCCCC1.
What is the InChIKey of 1-benzyl-3-(1-cyclohexylethylideneamino)thiourea?
The InChIKey is PHMKYEVZMYSAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-13(15-10-6-3-7-11-15)18-19-16(20)17-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H2,17,19,20).
What are the key properties of 1-benzyl-3-(1-cyclohexylethylideneamino)thiourea?
1-benzyl-3-(1-cyclohexylethylideneamino)thiourea has a molecular weight of 289.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-cyclohexylethylideneamino)thiourea is sourced from PubChem (CID 4083205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).