[(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea

C9H17N3S — CID 92531930

IUPAC[(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea
SMILESCCC/C=C(\C=N/NC(N)=S)CC
InChIInChI=1S/C9H17N3S/c1-3-5-6-8(4-2)7-11-12-9(10)13/h6-7H,3-5H2,1-2H3,(H3,10,12,13)/b8-6-,11-7-
InChIKeyJNQRIIJOFFLNCF-NFNKYSHCSA-N
MW199.32 g/mol
LogP1.94
Rot. Bonds5

About [(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea

[(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea (PubChem CID 92531930) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is [(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea
PubChem CID92531930
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name[(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea
SMILESCCC/C=C(\C=N/NC(N)=S)CC
InChIInChI=1S/C9H17N3S/c1-3-5-6-8(4-2)7-11-12-9(10)13/h6-7H,3-5H2,1-2H3,(H3,10,12,13)/b8-6-,11-7-
InChIKeyJNQRIIJOFFLNCF-NFNKYSHCSA-N
XLogP1.94
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.94
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

[(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane
CID 172974668
(NE)-N-[(E)-2-ethylhex-2-enylidene]hydroxylamine
CID 5357072
[(E)-[(1E)-1-(carbamothioylhydrazinylidene)pentan-2-ylidene]amino]thiourea
CID 23266274
(E)-2-ethyl-N-prop-1-enylhex-2-en-1-imine
CID 177356967
(E)-2-ethyl-N-pyrimidin-2-ylhex-2-en-1-imine
CID 40610634
2-cyanohex-2-enethioamide
CID 173457550
(2,3,3-triethylpentylideneamino)thiourea
CID 121266890
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-2-oxobutylideneamino]urea
CID 55288593
ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate
CID 3927458
[(Z)-[(2E)-2-benzylidenebutylidene]amino]urea
CID 6288454
N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium
CID 139062015

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea?
The IUPAC name of [(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea (CID 92531930) is [(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea is CCC/C=C(\C=N/NC(N)=S)CC.
What is the InChIKey of [(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea?
The InChIKey is JNQRIIJOFFLNCF-NFNKYSHCSA-N. The full InChI is InChI=1S/C9H17N3S/c1-3-5-6-8(4-2)7-11-12-9(10)13/h6-7H,3-5H2,1-2H3,(H3,10,12,13)/b8-6-,11-7-.
What are the key properties of [(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea?
[(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea has a molecular weight of 199.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea is sourced from PubChem (CID 92531930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).