3-(dimethylamino)propyl carbamimidothioate

C6H15N3S — CID 3077

IUPAC3-(dimethylamino)propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCN(C)C
InChIInChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)
InChIKeyOLHQOJYVQUNWPL-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.56
Rot. Bonds4

About 3-(dimethylamino)propyl carbamimidothioate

3-(dimethylamino)propyl carbamimidothioate (PubChem CID 3077) has the molecular formula C6H15N3S and a molecular weight of 161.27 g/mol. Its IUPAC name is 3-(dimethylamino)propyl carbamimidothioate.

Molecular Properties

Compound Name3-(dimethylamino)propyl carbamimidothioate
PubChem CID3077
Molecular FormulaC6H15N3S
Molecular Weight161.27 g/mol
Exact Mass161.10
IUPAC Name3-(dimethylamino)propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCN(C)C
InChIInChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)
InChIKeyOLHQOJYVQUNWPL-UHFFFAOYSA-N
XLogP0.56
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl carbamimidothioate?
The IUPAC name of 3-(dimethylamino)propyl carbamimidothioate (CID 3077) is 3-(dimethylamino)propyl carbamimidothioate.
What is the SMILES notation for 3-(dimethylamino)propyl carbamimidothioate?
The canonical SMILES for 3-(dimethylamino)propyl carbamimidothioate is [H]/N=C(\N)SCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl carbamimidothioate?
The InChIKey is OLHQOJYVQUNWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8).
What are the key properties of 3-(dimethylamino)propyl carbamimidothioate?
3-(dimethylamino)propyl carbamimidothioate has a molecular weight of 161.27 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl carbamimidothioate is sourced from PubChem (CID 3077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).