2,3-bis(tert-butylsulfanyl)prop-2-enethioamide

C11H21NS3 — CID 173452392

IUPAC2,3-bis(tert-butylsulfanyl)prop-2-enethioamide
SMILESCC(C)(C)SC=C(SC(C)(C)C)C(N)=S
InChIInChI=1S/C11H21NS3/c1-10(2,3)14-7-8(9(12)13)15-11(4,5)6/h7H,1-6H3,(H2,12,13)
InChIKeyLQGJBJLUYKVSSL-UHFFFAOYSA-N
MW263.50 g/mol
LogP4.18
Rot. Bonds3

About 2,3-bis(tert-butylsulfanyl)prop-2-enethioamide

2,3-bis(tert-butylsulfanyl)prop-2-enethioamide (PubChem CID 173452392) has the molecular formula C11H21NS3 and a molecular weight of 263.50 g/mol. Its IUPAC name is 2,3-bis(tert-butylsulfanyl)prop-2-enethioamide.

Molecular Properties

Compound Name2,3-bis(tert-butylsulfanyl)prop-2-enethioamide
PubChem CID173452392
Molecular FormulaC11H21NS3
Molecular Weight263.50 g/mol
Exact Mass263.08
IUPAC Name2,3-bis(tert-butylsulfanyl)prop-2-enethioamide
SMILESCC(C)(C)SC=C(SC(C)(C)C)C(N)=S
InChIInChI=1S/C11H21NS3/c1-10(2,3)14-7-8(9(12)13)15-11(4,5)6/h7H,1-6H3,(H2,12,13)
InChIKeyLQGJBJLUYKVSSL-UHFFFAOYSA-N
XLogP4.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dichloroethenylsulfanyl)-2-methylpropane
CID 12601189
tert-butyl ethanedithioate
CID 160870150
potassium tert-butylsulfanylmethanedithioic acid
CID 54601072
tert-butyl N-methylcarbamodithioate
CID 11744961
(1E,3Z)-1,4-bis(tert-butylsulfanyl)-1-iodobuta-1,3-diene
CID 10689611
(E)-1-tert-butylsulfanyl-3-methoxy-2-methylbut-1-ene
CID 13197527
3,3-dimethyl-2-oxobutanethioamide
CID 55281964
2-tert-butylsulfanyl-6,6-dimethyl-5-methylidenehepta-1,3-diene
CID 123259234
tert-butyl 3-hydroxybutanedithioate
CID 134988721
1-tert-butylsulfanylethaneselone
CID 15655216
tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate
CID 59525159
1,1-dimethoxyethylthiourea
CID 22768417

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(tert-butylsulfanyl)prop-2-enethioamide?
The IUPAC name of 2,3-bis(tert-butylsulfanyl)prop-2-enethioamide (CID 173452392) is 2,3-bis(tert-butylsulfanyl)prop-2-enethioamide.
What is the SMILES notation for 2,3-bis(tert-butylsulfanyl)prop-2-enethioamide?
The canonical SMILES for 2,3-bis(tert-butylsulfanyl)prop-2-enethioamide is CC(C)(C)SC=C(SC(C)(C)C)C(N)=S.
What is the InChIKey of 2,3-bis(tert-butylsulfanyl)prop-2-enethioamide?
The InChIKey is LQGJBJLUYKVSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS3/c1-10(2,3)14-7-8(9(12)13)15-11(4,5)6/h7H,1-6H3,(H2,12,13).
What are the key properties of 2,3-bis(tert-butylsulfanyl)prop-2-enethioamide?
2,3-bis(tert-butylsulfanyl)prop-2-enethioamide has a molecular weight of 263.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(tert-butylsulfanyl)prop-2-enethioamide is sourced from PubChem (CID 173452392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).