3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile

C10H14N4S2 — CID 70541836

IUPAC3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile
SMILESCNC(=CC#N)NCCSCc1nccs1
InChIInChI=1S/C10H14N4S2/c1-12-9(2-3-11)13-4-6-15-8-10-14-5-7-16-10/h2,5,7,12-13H,4,6,8H2,1H3
InChIKeyOJLDXPZTYSRVAH-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.55
Rot. Bonds7

About 3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile

3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile (PubChem CID 70541836) has the molecular formula C10H14N4S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile.

Molecular Properties

Compound Name3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile
PubChem CID70541836
Molecular FormulaC10H14N4S2
Molecular Weight254.38 g/mol
Exact Mass254.07
IUPAC Name3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile
SMILESCNC(=CC#N)NCCSCc1nccs1
InChIInChI=1S/C10H14N4S2/c1-12-9(2-3-11)13-4-6-15-8-10-14-5-7-16-10/h2,5,7,12-13H,4,6,8H2,1H3
InChIKeyOJLDXPZTYSRVAH-UHFFFAOYSA-N
XLogP1.55
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 54304952
2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine
CID 70620510
carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid
CID 88679811
2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 88787457
1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70542408
N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54115598
2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 20567731
2-(1,3-thiazol-2-ylmethylsulfanyl)ethanamine;dihydrochloride
CID 21446953
1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 173446355
(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile
CID 88784806
(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70623819
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54003257

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile?
The IUPAC name of 3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile (CID 70541836) is 3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile.
What is the SMILES notation for 3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile?
The canonical SMILES for 3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile is CNC(=CC#N)NCCSCc1nccs1.
What is the InChIKey of 3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile?
The InChIKey is OJLDXPZTYSRVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S2/c1-12-9(2-3-11)13-4-6-15-8-10-14-5-7-16-10/h2,5,7,12-13H,4,6,8H2,1H3.
What are the key properties of 3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile?
3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile has a molecular weight of 254.38 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 70541836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).