(2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide

C14H21N3S — CID 142061111

IUPAC(2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide
SMILESC=C(C)/C(C(=S)NC)=C(\N)NC=C/C=C\C=C/C
InChIInChI=1S/C14H21N3S/c1-5-6-7-8-9-10-17-13(15)12(11(2)3)14(18)16-4/h5-10,17H,2,15H2,1,3-4H3,(H,16,18)/b6-5-,8-7-,10-9?,13-12-
InChIKeyCZNXCDUFKPYHAY-WGEXODBWSA-N
MW263.41 g/mol
LogP2.52
Rot. Bonds6

About (2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide

(2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide (PubChem CID 142061111) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is (2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide.

Molecular Properties

Compound Name(2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide
PubChem CID142061111
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name(2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide
SMILESC=C(C)/C(C(=S)NC)=C(\N)NC=C/C=C\C=C/C
InChIInChI=1S/C14H21N3S/c1-5-6-7-8-9-10-17-13(15)12(11(2)3)14(18)16-4/h5-10,17H,2,15H2,1,3-4H3,(H,16,18)/b6-5-,8-7-,10-9?,13-12-
InChIKeyCZNXCDUFKPYHAY-WGEXODBWSA-N
XLogP2.52
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide?
The IUPAC name of (2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide (CID 142061111) is (2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide.
What is the SMILES notation for (2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide?
The canonical SMILES for (2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide is C=C(C)/C(C(=S)NC)=C(\N)NC=C/C=C\C=C/C.
What is the InChIKey of (2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide?
The InChIKey is CZNXCDUFKPYHAY-WGEXODBWSA-N. The full InChI is InChI=1S/C14H21N3S/c1-5-6-7-8-9-10-17-13(15)12(11(2)3)14(18)16-4/h5-10,17H,2,15H2,1,3-4H3,(H,16,18)/b6-5-,8-7-,10-9?,13-12-.
What are the key properties of (2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide?
(2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide has a molecular weight of 263.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[amino-[[(3Z,5Z)-hepta-1,3,5-trienyl]amino]methylidene]-N,3-dimethylbut-3-enethioamide is sourced from PubChem (CID 142061111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).