[[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea

C11H10N4S — CID 173040513

IUPAC[[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea
SMILESN#Cc1cccc(/C=C/C=NNC(N)=S)c1
InChIInChI=1S/C11H10N4S/c12-8-10-4-1-3-9(7-10)5-2-6-14-15-11(13)16/h1-7H,(H3,13,15,16)/b5-2+,14-6?
InChIKeyRSXJUEBLZDLIHO-XMGMCWSXSA-N
MW230.30 g/mol
LogP1.39
Rot. Bonds3

About [[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea

[[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea (PubChem CID 173040513) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is [[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name[[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea
PubChem CID173040513
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name[[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea
SMILESN#Cc1cccc(/C=C/C=NNC(N)=S)c1
InChIInChI=1S/C11H10N4S/c12-8-10-4-1-3-9(7-10)5-2-6-14-15-11(13)16/h1-7H,(H3,13,15,16)/b5-2+,14-6?
InChIKeyRSXJUEBLZDLIHO-XMGMCWSXSA-N
XLogP1.39
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
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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Related Compounds

[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
[3-(3-methoxyphenyl)prop-2-enylideneamino]thiourea
CID 86633308
[(Z)-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]amino]thiourea
CID 93084415
[(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea
CID 87243266
3-(2,2-dichloroethenyl)benzonitrile
CID 5324892
3-but-1-enylbenzonitrile
CID 66844628
1-amino-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 14690561
[[3-(cyanomethyl)phenyl]methylideneamino]thiourea
CID 168536537
[(E)-[(Z)-3-phenylprop-2-enylidene]amino]urea
CID 92529945
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea
CID 57221575
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea?
The IUPAC name of [[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea (CID 173040513) is [[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea.
What is the SMILES notation for [[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea?
The canonical SMILES for [[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea is N#Cc1cccc(/C=C/C=NNC(N)=S)c1.
What is the InChIKey of [[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea?
The InChIKey is RSXJUEBLZDLIHO-XMGMCWSXSA-N. The full InChI is InChI=1S/C11H10N4S/c12-8-10-4-1-3-9(7-10)5-2-6-14-15-11(13)16/h1-7H,(H3,13,15,16)/b5-2+,14-6?.
What are the key properties of [[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea?
[[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea has a molecular weight of 230.30 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea is sourced from PubChem (CID 173040513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).