1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea

C12H21N5S2 — CID 20557824

IUPAC1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea
SMILESCN(C)CCNC(=S)NCCSCc1cnccn1
InChIInChI=1S/C12H21N5S2/c1-17(2)7-5-15-12(18)16-6-8-19-10-11-9-13-3-4-14-11/h3-4,9H,5-8,10H2,1-2H3,(H2,15,16,18)
InChIKeyWIXPBNRZLYFYBR-UHFFFAOYSA-N
MW299.47 g/mol
LogP0.74
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea

1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea (PubChem CID 20557824) has the molecular formula C12H21N5S2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea
PubChem CID20557824
Molecular FormulaC12H21N5S2
Molecular Weight299.47 g/mol
Exact Mass299.12
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea
SMILESCN(C)CCNC(=S)NCCSCc1cnccn1
InChIInChI=1S/C12H21N5S2/c1-17(2)7-5-15-12(18)16-6-8-19-10-11-9-13-3-4-14-11/h3-4,9H,5-8,10H2,1-2H3,(H2,15,16,18)
InChIKeyWIXPBNRZLYFYBR-UHFFFAOYSA-N
XLogP0.74
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

CID 12923413
CID 12923413
CID 20557615
CID 20557615
CID 20557616
CID 20557616
CID 20557623
CID 20557623
CID 20557719
CID 20557719
CID 20557741
CID 20557741
CID 20557791
CID 20557791
CID 20557808
CID 20557808
CID 20557809
CID 20557809
CID 20557816
CID 20557816
CID 20557834
CID 20557834
CID 20557920
CID 20557920

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea (CID 20557824) is 1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea is CN(C)CCNC(=S)NCCSCc1cnccn1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea?
The InChIKey is WIXPBNRZLYFYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S2/c1-17(2)7-5-15-12(18)16-6-8-19-10-11-9-13-3-4-14-11/h3-4,9H,5-8,10H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea?
1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea has a molecular weight of 299.47 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 20557824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).