[3-(2-carbamothioylhydrazinyl)propylamino]thiourea

C5H14N6S2 — CID 140564772

IUPAC[3-(2-carbamothioylhydrazinyl)propylamino]thiourea
SMILESNC(=S)NNCCCNNC(N)=S
InChIInChI=1S/C5H14N6S2/c6-4(12)10-8-2-1-3-9-11-5(7)13/h8-9H,1-3H2,(H3,6,10,12)(H3,7,11,13)
InChIKeyVMBOMWLRJFNUPP-UHFFFAOYSA-N
MW222.34 g/mol
LogP-1.95
Rot. Bonds6

About [3-(2-carbamothioylhydrazinyl)propylamino]thiourea

[3-(2-carbamothioylhydrazinyl)propylamino]thiourea (PubChem CID 140564772) has the molecular formula C5H14N6S2 and a molecular weight of 222.34 g/mol. Its IUPAC name is [3-(2-carbamothioylhydrazinyl)propylamino]thiourea.

Molecular Properties

Compound Name[3-(2-carbamothioylhydrazinyl)propylamino]thiourea
PubChem CID140564772
Molecular FormulaC5H14N6S2
Molecular Weight222.34 g/mol
Exact Mass222.07
IUPAC Name[3-(2-carbamothioylhydrazinyl)propylamino]thiourea
SMILESNC(=S)NNCCCNNC(N)=S
InChIInChI=1S/C5H14N6S2/c6-4(12)10-8-2-1-3-9-11-5(7)13/h8-9H,1-3H2,(H3,6,10,12)(H3,7,11,13)
InChIKeyVMBOMWLRJFNUPP-UHFFFAOYSA-N
XLogP-1.95
TPSA100.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.34
LogP ≤ 5-1.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-carbamothioylhydrazinyl)propylamino]thiourea?
The IUPAC name of [3-(2-carbamothioylhydrazinyl)propylamino]thiourea (CID 140564772) is [3-(2-carbamothioylhydrazinyl)propylamino]thiourea.
What is the SMILES notation for [3-(2-carbamothioylhydrazinyl)propylamino]thiourea?
The canonical SMILES for [3-(2-carbamothioylhydrazinyl)propylamino]thiourea is NC(=S)NNCCCNNC(N)=S.
What is the InChIKey of [3-(2-carbamothioylhydrazinyl)propylamino]thiourea?
The InChIKey is VMBOMWLRJFNUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N6S2/c6-4(12)10-8-2-1-3-9-11-5(7)13/h8-9H,1-3H2,(H3,6,10,12)(H3,7,11,13).
What are the key properties of [3-(2-carbamothioylhydrazinyl)propylamino]thiourea?
[3-(2-carbamothioylhydrazinyl)propylamino]thiourea has a molecular weight of 222.34 g/mol, XLogP of -1.95, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-carbamothioylhydrazinyl)propylamino]thiourea is sourced from PubChem (CID 140564772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).