3-(2-cyanoethylsulfanyl)propanenitrile;thiourea

C7H12N4S2 — CID 161135172

IUPAC3-(2-cyanoethylsulfanyl)propanenitrile;thiourea
SMILESN#CCCSCCC#N.NC(N)=S
InChIInChI=1S/C6H8N2S.CH4N2S/c7-3-1-5-9-6-2-4-8;2-1(3)4/h1-2,5-6H2;(H4,2,3,4)
InChIKeyUMRUZEVQXNXDEI-UHFFFAOYSA-N
MW216.33 g/mol
LogP0.74
Rot. Bonds4

About 3-(2-cyanoethylsulfanyl)propanenitrile;thiourea

3-(2-cyanoethylsulfanyl)propanenitrile;thiourea (PubChem CID 161135172) has the molecular formula C7H12N4S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-(2-cyanoethylsulfanyl)propanenitrile;thiourea.

Molecular Properties

Compound Name3-(2-cyanoethylsulfanyl)propanenitrile;thiourea
PubChem CID161135172
Molecular FormulaC7H12N4S2
Molecular Weight216.33 g/mol
Exact Mass216.05
IUPAC Name3-(2-cyanoethylsulfanyl)propanenitrile;thiourea
SMILESN#CCCSCCC#N.NC(N)=S
InChIInChI=1S/C6H8N2S.CH4N2S/c7-3-1-5-9-6-2-4-8;2-1(3)4/h1-2,5-6H2;(H4,2,3,4)
InChIKeyUMRUZEVQXNXDEI-UHFFFAOYSA-N
XLogP0.74
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyanoethylsulfanyl)propanoic acid
CID 20525116
oxalonitrile;thiourea
CID 160888969
ethane;3-ethylsulfanylpropanenitrile
CID 142187539
3-(methoxymethylsulfanyl)propanenitrile
CID 82531419
3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile
CID 72543029
S-(3-cyanopropyl) carbamothioate
CID 18628704
N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide
CID 82531471
2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
CID 82531441
2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate
CID 137378473
2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide
CID 3002238
4-(aminomethylsulfanyl)butanenitrile
CID 22373323
3-(cyclopentylmethylsulfanyl)propanenitrile
CID 63119318

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethylsulfanyl)propanenitrile;thiourea?
The IUPAC name of 3-(2-cyanoethylsulfanyl)propanenitrile;thiourea (CID 161135172) is 3-(2-cyanoethylsulfanyl)propanenitrile;thiourea.
What is the SMILES notation for 3-(2-cyanoethylsulfanyl)propanenitrile;thiourea?
The canonical SMILES for 3-(2-cyanoethylsulfanyl)propanenitrile;thiourea is N#CCCSCCC#N.NC(N)=S.
What is the InChIKey of 3-(2-cyanoethylsulfanyl)propanenitrile;thiourea?
The InChIKey is UMRUZEVQXNXDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S.CH4N2S/c7-3-1-5-9-6-2-4-8;2-1(3)4/h1-2,5-6H2;(H4,2,3,4).
What are the key properties of 3-(2-cyanoethylsulfanyl)propanenitrile;thiourea?
3-(2-cyanoethylsulfanyl)propanenitrile;thiourea has a molecular weight of 216.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethylsulfanyl)propanenitrile;thiourea is sourced from PubChem (CID 161135172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).