N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide

C8H13NS2 — CID 134855612

IUPACN,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide
SMILESCCN(CC)C(=S)C(C)=C=S
InChIInChI=1S/C8H13NS2/c1-4-9(5-2)8(11)7(3)6-10/h4-5H2,1-3H3
InChIKeyHDPCGWIZCMQGOB-UHFFFAOYSA-N
MW187.33 g/mol
LogP2.20
Rot. Bonds3

About N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide

N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide (PubChem CID 134855612) has the molecular formula C8H13NS2 and a molecular weight of 187.33 g/mol. Its IUPAC name is N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide.

Molecular Properties

Compound NameN,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide
PubChem CID134855612
Molecular FormulaC8H13NS2
Molecular Weight187.33 g/mol
Exact Mass187.05
IUPAC NameN,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide
SMILESCCN(CC)C(=S)C(C)=C=S
InChIInChI=1S/C8H13NS2/c1-4-9(5-2)8(11)7(3)6-10/h4-5H2,1-3H3
InChIKeyHDPCGWIZCMQGOB-UHFFFAOYSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide?
The IUPAC name of N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide (CID 134855612) is N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide.
What is the SMILES notation for N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide?
The canonical SMILES for N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide is CCN(CC)C(=S)C(C)=C=S.
What is the InChIKey of N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide?
The InChIKey is HDPCGWIZCMQGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS2/c1-4-9(5-2)8(11)7(3)6-10/h4-5H2,1-3H3.
What are the key properties of N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide?
N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide has a molecular weight of 187.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-methyl-3-sulfanylideneprop-2-enethioamide is sourced from PubChem (CID 134855612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).