ethylbenzene;(propan-2-ylideneamino)thiourea

C12H19N3S — CID 174477199

IUPACethylbenzene;(propan-2-ylideneamino)thiourea
SMILESCC(C)=NNC(N)=S.CCc1ccccc1
InChIInChI=1S/C8H10.C4H9N3S/c1-2-8-6-4-3-5-7-8;1-3(2)6-7-4(5)8/h3-7H,2H2,1H3;1-2H3,(H3,5,7,8)
InChIKeyCBIURIFLMMVQBB-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.46
Rot. Bonds2

About ethylbenzene;(propan-2-ylideneamino)thiourea

ethylbenzene;(propan-2-ylideneamino)thiourea (PubChem CID 174477199) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is ethylbenzene;(propan-2-ylideneamino)thiourea.

Molecular Properties

Compound Nameethylbenzene;(propan-2-ylideneamino)thiourea
PubChem CID174477199
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Nameethylbenzene;(propan-2-ylideneamino)thiourea
SMILESCC(C)=NNC(N)=S.CCc1ccccc1
InChIInChI=1S/C8H10.C4H9N3S/c1-2-8-6-4-3-5-7-8;1-3(2)6-7-4(5)8/h3-7H,2H2,1H3;1-2H3,(H3,5,7,8)
InChIKeyCBIURIFLMMVQBB-UHFFFAOYSA-N
XLogP2.46
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.46
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-(4-ethylphenyl)ethylideneamino]thiourea
CID 3004060
[(Z)-4-phenylbutan-2-ylideneamino]thiourea
CID 5360785
(1-phenylethylideneamino)thiourea
CID 912962
[(E)-1,2-diphenylethylideneamino]thiourea
CID 52945875
[(Z)-1-(2-ethylphenyl)propylideneamino]thiourea
CID 121010367
ethylcyclodecapentaene
CID 90861705
[(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea
CID 5464742
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
[(E)-1,1-diphenylpropan-2-ylideneamino]thiourea
CID 54785271
ethylbenzene;guanidine;methyl acetate
CID 174603954
[(E)-(2-phenyl-1-pyridin-4-ylethylidene)amino]thiourea
CID 5359914
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;(propan-2-ylideneamino)thiourea?
The IUPAC name of ethylbenzene;(propan-2-ylideneamino)thiourea (CID 174477199) is ethylbenzene;(propan-2-ylideneamino)thiourea.
What is the SMILES notation for ethylbenzene;(propan-2-ylideneamino)thiourea?
The canonical SMILES for ethylbenzene;(propan-2-ylideneamino)thiourea is CC(C)=NNC(N)=S.CCc1ccccc1.
What is the InChIKey of ethylbenzene;(propan-2-ylideneamino)thiourea?
The InChIKey is CBIURIFLMMVQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C4H9N3S/c1-2-8-6-4-3-5-7-8;1-3(2)6-7-4(5)8/h3-7H,2H2,1H3;1-2H3,(H3,5,7,8).
What are the key properties of ethylbenzene;(propan-2-ylideneamino)thiourea?
ethylbenzene;(propan-2-ylideneamino)thiourea has a molecular weight of 237.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;(propan-2-ylideneamino)thiourea is sourced from PubChem (CID 174477199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).