(2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol

C11H21NS — CID 142250385

IUPAC(2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol
SMILESC=C/C(C)=C(\C=C)CN(C)C.CS
InChIInChI=1S/C10H17N.CH4S/c1-6-9(3)10(7-2)8-11(4)5;1-2/h6-7H,1-2,8H2,3-5H3;2H,1H3/b10-9+;
InChIKeyHNXYVYSHGRRANJ-RRABGKBLSA-N
MW199.36 g/mol
LogP2.78
Rot. Bonds4

About (2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol

(2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol (PubChem CID 142250385) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is (2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol.

Molecular Properties

Compound Name(2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol
PubChem CID142250385
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name(2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol
SMILESC=C/C(C)=C(\C=C)CN(C)C.CS
InChIInChI=1S/C10H17N.CH4S/c1-6-9(3)10(7-2)8-11(4)5;1-2/h6-7H,1-2,8H2,3-5H3;2H,1H3/b10-9+;
InChIKeyHNXYVYSHGRRANJ-RRABGKBLSA-N
XLogP2.78
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N,N-diethyl-2,3-dimethylpenta-2,4-dienethioamide
CID 134921720
(2E,4Z)-2-ethenyl-N,N-dimethylhexa-2,4-dien-1-amine
CID 126762252
2,3-bis(ethenyl)-N,N-dimethylpenta-2,4-dien-1-amine
CID 135175151
(2E,4E)-2-ethenyl-N,N,5-trimethylhepta-2,4,6-trien-1-amine
CID 135235484
(2E,4Z)-N,N,2,5-tetramethylhepta-2,4,6-trien-1-amine
CID 135235495
(2E)-5-ethenyl-N,N,2-trimethylhepta-2,4,6-trien-1-amine
CID 135235496
(2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine
CID 142250386
ethane;(2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine
CID 142250465
(5Z)-2-ethenyl-N,N-dimethylhepta-2,3,5-trien-1-amine;propane
CID 142259013
[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-trimethylazanium
CID 143141441
(2E,4Z)-2-ethenyl-N,N-dimethylhexa-2,4-dien-1-amine;propane
CID 143349261
ethane;(2E)-2-ethenyl-N,N-dimethylpenta-2,4-dien-1-amine
CID 143538747

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol?
The IUPAC name of (2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol (CID 142250385) is (2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol.
What is the SMILES notation for (2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol?
The canonical SMILES for (2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol is C=C/C(C)=C(\C=C)CN(C)C.CS.
What is the InChIKey of (2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol?
The InChIKey is HNXYVYSHGRRANJ-RRABGKBLSA-N. The full InChI is InChI=1S/C10H17N.CH4S/c1-6-9(3)10(7-2)8-11(4)5;1-2/h6-7H,1-2,8H2,3-5H3;2H,1H3/b10-9+;.
What are the key properties of (2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol?
(2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol has a molecular weight of 199.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenyl-N,N,3-trimethylpenta-2,4-dien-1-amine;methanethiol is sourced from PubChem (CID 142250385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).