[6-(2-carbamothioylhydrazinyl)hexylamino]thiourea

C8H20N6S2 — CID 140513429

IUPAC[6-(2-carbamothioylhydrazinyl)hexylamino]thiourea
SMILESNC(=S)NNCCCCCCNNC(N)=S
InChIInChI=1S/C8H20N6S2/c9-7(15)13-11-5-3-1-2-4-6-12-14-8(10)16/h11-12H,1-6H2,(H3,9,13,15)(H3,10,14,16)
InChIKeyMGSYUQKHCGWVBQ-UHFFFAOYSA-N
MW264.42 g/mol
LogP-0.78
Rot. Bonds9

About [6-(2-carbamothioylhydrazinyl)hexylamino]thiourea

[6-(2-carbamothioylhydrazinyl)hexylamino]thiourea (PubChem CID 140513429) has the molecular formula C8H20N6S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is [6-(2-carbamothioylhydrazinyl)hexylamino]thiourea.

Molecular Properties

Compound Name[6-(2-carbamothioylhydrazinyl)hexylamino]thiourea
PubChem CID140513429
Molecular FormulaC8H20N6S2
Molecular Weight264.42 g/mol
Exact Mass264.12
IUPAC Name[6-(2-carbamothioylhydrazinyl)hexylamino]thiourea
SMILESNC(=S)NNCCCCCCNNC(N)=S
InChIInChI=1S/C8H20N6S2/c9-7(15)13-11-5-3-1-2-4-6-12-14-8(10)16/h11-12H,1-6H2,(H3,9,13,15)(H3,10,14,16)
InChIKeyMGSYUQKHCGWVBQ-UHFFFAOYSA-N
XLogP-0.78
TPSA100.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.42
LogP ≤ 5-0.78
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 [6-(2-carbamothioylhydrazinyl)hexylamino]thiourea?
The IUPAC name of [6-(2-carbamothioylhydrazinyl)hexylamino]thiourea (CID 140513429) is [6-(2-carbamothioylhydrazinyl)hexylamino]thiourea.
What is the SMILES notation for [6-(2-carbamothioylhydrazinyl)hexylamino]thiourea?
The canonical SMILES for [6-(2-carbamothioylhydrazinyl)hexylamino]thiourea is NC(=S)NNCCCCCCNNC(N)=S.
What is the InChIKey of [6-(2-carbamothioylhydrazinyl)hexylamino]thiourea?
The InChIKey is MGSYUQKHCGWVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N6S2/c9-7(15)13-11-5-3-1-2-4-6-12-14-8(10)16/h11-12H,1-6H2,(H3,9,13,15)(H3,10,14,16).
What are the key properties of [6-(2-carbamothioylhydrazinyl)hexylamino]thiourea?
[6-(2-carbamothioylhydrazinyl)hexylamino]thiourea has a molecular weight of 264.42 g/mol, XLogP of -0.78, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-carbamothioylhydrazinyl)hexylamino]thiourea is sourced from PubChem (CID 140513429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).