3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate

C15H27NS — CID 123851210

IUPAC3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate
SMILESC=C(/N=C(\CC)SC(=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H27NS/c1-10-13(16-11(2)14(4,5)6)17-12(3)15(7,8)9/h2-3,10H2,1,4-9H3/b16-13+
InChIKeyVWDGIRPNKLRLNN-DTQAZKPQSA-N
MW253.45 g/mol
LogP5.65
Rot. Bonds3

About 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate

3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate (PubChem CID 123851210) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate.

Molecular Properties

Compound Name3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate
PubChem CID123851210
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate
SMILESC=C(/N=C(\CC)SC(=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H27NS/c1-10-13(16-11(2)14(4,5)6)17-12(3)15(7,8)9/h2-3,10H2,1,4-9H3/b16-13+
InChIKeyVWDGIRPNKLRLNN-DTQAZKPQSA-N
XLogP5.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.45
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(3,3-dimethylbut-1-en-2-ylsulfanyl)-2,2-dimethylundec-3-ene
CID 89308198
2,2-dimethyl-3-methylidenepentane;ethene
CID 145286133
(Z)-N-(3,3-dimethylbut-1-en-2-yloxy)butan-2-imine
CID 143053134
2,2-dimethylpropane;2-methylbut-1-ene
CID 143831735
(Z)-4-iodo-3-(3-iodo-3-methylpent-1-en-2-yl)sulfanyl-4-methylhex-2-ene
CID 155040129
N-(3,3-dimethylbutan-2-ylidene)-N'-(3,3-dimethylbut-1-en-2-yl)methanimidamide;propane
CID 144648638
2,2,4,4-tetramethyl-N-penta-1,2-dien-3-ylpentan-3-imine
CID 88909930
(Z)-3,4-diethyl-2,2,5,5-tetramethylhex-3-ene
CID 3036401
chloromethane;ethane;3-ethylpent-2-ene;N-methylmethanimine
CID 143344106
2-(3,3-dimethylpent-1-en-2-ylsulfanyl)prop-2-enal
CID 142929662
N-[(3Z)-2,2-dimethylhexa-3,5-dien-3-yl]-2,2-dimethylpentan-3-imine
CID 146609918
N'-[but-1-en-2-yl(ethyl)amino]-2,2-dimethylpropanimidamide
CID 88867653

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate?
The IUPAC name of 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate (CID 123851210) is 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate.
What is the SMILES notation for 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate?
The canonical SMILES for 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate is C=C(/N=C(\CC)SC(=C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate?
The InChIKey is VWDGIRPNKLRLNN-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H27NS/c1-10-13(16-11(2)14(4,5)6)17-12(3)15(7,8)9/h2-3,10H2,1,4-9H3/b16-13+.
What are the key properties of 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate?
3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate has a molecular weight of 253.45 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)propanimidothioate is sourced from PubChem (CID 123851210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).