(2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane

C13H20N2S — CID 145490659

IUPAC(2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane
SMILESC=C/C=C1/CCN(C(N)=S)/C1=C/C=C.CC
InChIInChI=1S/C11H14N2S.C2H6/c1-3-5-9-7-8-13(11(12)14)10(9)6-4-2;1-2/h3-6H,1-2,7-8H2,(H2,12,14);1-2H3/b9-5-,10-6+;
InChIKeyXERCMFYVRJQWID-KSTRYXAPSA-N
MW236.38 g/mol
LogP3.14
Rot. Bonds2

About (2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane

(2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane (PubChem CID 145490659) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is (2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane.

Molecular Properties

Compound Name(2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane
PubChem CID145490659
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name(2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane
SMILESC=C/C=C1/CCN(C(N)=S)/C1=C/C=C.CC
InChIInChI=1S/C11H14N2S.C2H6/c1-3-5-9-7-8-13(11(12)14)10(9)6-4-2;1-2/h3-6H,1-2,7-8H2,(H2,12,14);1-2H3/b9-5-,10-6+;
InChIKeyXERCMFYVRJQWID-KSTRYXAPSA-N
XLogP3.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E,3Z)-1-methyl-2,3-bis(prop-2-enylidene)pyrrolidine
CID 170763545
(3E,4Z)-3-ethylidene-1-methyl-4-prop-2-enylidenepiperidine
CID 89468901
ethane;(5Z)-4-ethenylimino-1-methyl-5-prop-2-enylidene-1,3-diazepan-2-one
CID 143577269
2-oxoimidazolidine-1-carbothioamide
CID 3037080
ethane;(1Z,2Z)-1-ethylidene-2-prop-2-enylidenecycloheptane
CID 143924638
ethane;(2Z)-N-methyl-2-prop-2-enylidenecyclopentan-1-imine
CID 143214227
1-ethylidene-2-prop-2-enylidenecyclooctane
CID 91407681
(3E,4Z)-3,4-bis(prop-2-enylidene)azepane;ethane
CID 143328926
ethane;(3E,4Z)-3-ethylidene-4-prop-2-enylidenepiperidine
CID 143519935
ethane;(1Z,2Z)-1-ethylidene-3-propan-2-yl-2-prop-2-enylidenecyclopentane
CID 157035822
(1Z,2Z)-1-prop-2-enylidene-2-propylidenecyclohexane
CID 143194645
(4Z)-3-methylidene-4-prop-2-enylidenecyclohexene
CID 142354681

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane?
The IUPAC name of (2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane (CID 145490659) is (2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane.
What is the SMILES notation for (2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane?
The canonical SMILES for (2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane is C=C/C=C1/CCN(C(N)=S)/C1=C/C=C.CC.
What is the InChIKey of (2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane?
The InChIKey is XERCMFYVRJQWID-KSTRYXAPSA-N. The full InChI is InChI=1S/C11H14N2S.C2H6/c1-3-5-9-7-8-13(11(12)14)10(9)6-4-2;1-2/h3-6H,1-2,7-8H2,(H2,12,14);1-2H3/b9-5-,10-6+;.
What are the key properties of (2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane?
(2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane has a molecular weight of 236.38 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2,3-bis(prop-2-enylidene)pyrrolidine-1-carbothioamide;ethane is sourced from PubChem (CID 145490659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).