2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine

C13H14N2S3 — CID 145071249

IUPAC2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine
SMILESC=C/C=C(\SC)c1sc(-c2cccs2)c(N)c1N
InChIInChI=1S/C13H14N2S3/c1-3-5-8(16-2)12-10(14)11(15)13(18-12)9-6-4-7-17-9/h3-7H,1,14-15H2,2H3/b8-5-
InChIKeyRHBFEQRXBHLYQR-YVMONPNESA-N
MW294.47 g/mol
LogP4.53
Rot. Bonds4

About 2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine

2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine (PubChem CID 145071249) has the molecular formula C13H14N2S3 and a molecular weight of 294.47 g/mol. Its IUPAC name is 2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine.

Molecular Properties

Compound Name2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine
PubChem CID145071249
Molecular FormulaC13H14N2S3
Molecular Weight294.47 g/mol
Exact Mass294.03
IUPAC Name2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine
SMILESC=C/C=C(\SC)c1sc(-c2cccs2)c(N)c1N
InChIInChI=1S/C13H14N2S3/c1-3-5-8(16-2)12-10(14)11(15)13(18-12)9-6-4-7-17-9/h3-7H,1,14-15H2,2H3/b8-5-
InChIKeyRHBFEQRXBHLYQR-YVMONPNESA-N
XLogP4.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene
CID 139514807
4-thionitroso-2,5-dithiophen-2-ylthiophen-3-amine
CID 145426401
6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 90931776
2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 143787256
3-methylsulfanyl-2,5-dithiophen-2-ylthiophene
CID 15273180
7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine
CID 142989811
3-amino-4-propyl-5-thiophen-2-ylthiophene-2-carbonitrile
CID 79412369
4,5-dithiophen-2-yl-1,3-dithiol-2-one
CID 15811354
2,5-dithiophen-2-ylthiophene-3,4-dithiol
CID 101208801
3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene
CID 15778420
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
2-[1-[(2Z,4Z)-4-methylsulfanylhexa-2,4-dien-3-yl]sulfanylethenyl]-5-[(1E,3Z)-4-methylsulfanyl-4-(5-thiophen-2-ylthiophen-2-yl)buta-1,3-dienyl]thiophene
CID 137428397

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine?
The IUPAC name of 2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine (CID 145071249) is 2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine.
What is the SMILES notation for 2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine?
The canonical SMILES for 2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine is C=C/C=C(\SC)c1sc(-c2cccs2)c(N)c1N.
What is the InChIKey of 2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine?
The InChIKey is RHBFEQRXBHLYQR-YVMONPNESA-N. The full InChI is InChI=1S/C13H14N2S3/c1-3-5-8(16-2)12-10(14)11(15)13(18-12)9-6-4-7-17-9/h3-7H,1,14-15H2,2H3/b8-5-.
What are the key properties of 2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine?
2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine has a molecular weight of 294.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine is sourced from PubChem (CID 145071249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).