1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine

C14H17NO2S3 — CID 43778670

IUPAC1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine
SMILESO=S1(=O)CCC(NCc2cc(-c3cccs3)cs2)CC1
InChIInChI=1S/C14H17NO2S3/c16-20(17)6-3-12(4-7-20)15-9-13-8-11(10-19-13)14-2-1-5-18-14/h1-2,5,8,10,12,15H,3-4,6-7,9H2
InChIKeySDJHZDYWODMJMY-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.14
Rot. Bonds4

About 1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine

1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine (PubChem CID 43778670) has the molecular formula C14H17NO2S3 and a molecular weight of 327.50 g/mol. Its IUPAC name is 1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine
PubChem CID43778670
Molecular FormulaC14H17NO2S3
Molecular Weight327.50 g/mol
Exact Mass327.04
IUPAC Name1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine
SMILESO=S1(=O)CCC(NCc2cc(-c3cccs3)cs2)CC1
InChIInChI=1S/C14H17NO2S3/c16-20(17)6-3-12(4-7-20)15-9-13-8-11(10-19-13)14-2-1-5-18-14/h1-2,5,8,10,12,15H,3-4,6-7,9H2
InChIKeySDJHZDYWODMJMY-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-propyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 63454108
cyclopropyl-[4-[(4-thiophen-2-ylthiophen-2-yl)methylamino]piperidin-1-yl]methanone
CID 56808711
3-methylsulfanyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]cyclopentan-1-amine
CID 103701381
2-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]cyclopentan-1-amine
CID 63278379
2-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]oxolan-3-amine
CID 82726555
2,6-dimethyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]piperidin-1-amine
CID 83009935
(6S)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95292850
(1S)-1-cycloheptyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 81390018
2-cyclohexyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 63450748
1-(oxan-4-yl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 103768976
4-[(4-thiophen-2-ylthiophen-2-yl)methylamino]phenol
CID 43790423
N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine
CID 43614827

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine (CID 43778670) is 1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine is O=S1(=O)CCC(NCc2cc(-c3cccs3)cs2)CC1.
What is the InChIKey of 1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine?
The InChIKey is SDJHZDYWODMJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S3/c16-20(17)6-3-12(4-7-20)15-9-13-8-11(10-19-13)14-2-1-5-18-14/h1-2,5,8,10,12,15H,3-4,6-7,9H2.
What are the key properties of 1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine?
1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine has a molecular weight of 327.50 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]thian-4-amine is sourced from PubChem (CID 43778670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).