6-(carbamothioylamino)hexylthiourea

C8H18N4S2 — CID 90399688

IUPAC6-(carbamothioylamino)hexylthiourea
SMILESNC(=S)NCCCCCCNC(N)=S
InChIInChI=1S/C8H18N4S2/c9-7(13)11-5-3-1-2-4-6-12-8(10)14/h1-6H2,(H3,9,11,13)(H3,10,12,14)
InChIKeyDMJUIUQLCGBLGY-UHFFFAOYSA-N
MW234.39 g/mol
LogP0.21
Rot. Bonds7

About 6-(carbamothioylamino)hexylthiourea

6-(carbamothioylamino)hexylthiourea (PubChem CID 90399688) has the molecular formula C8H18N4S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 6-(carbamothioylamino)hexylthiourea.

Molecular Properties

Compound Name6-(carbamothioylamino)hexylthiourea
PubChem CID90399688
Molecular FormulaC8H18N4S2
Molecular Weight234.39 g/mol
Exact Mass234.10
IUPAC Name6-(carbamothioylamino)hexylthiourea
SMILESNC(=S)NCCCCCCNC(N)=S
InChIInChI=1S/C8H18N4S2/c9-7(13)11-5-3-1-2-4-6-12-8(10)14/h1-6H2,(H3,9,11,13)(H3,10,12,14)
InChIKeyDMJUIUQLCGBLGY-UHFFFAOYSA-N
XLogP0.21
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(carbamothioylamino)hexylthiourea?
The IUPAC name of 6-(carbamothioylamino)hexylthiourea (CID 90399688) is 6-(carbamothioylamino)hexylthiourea.
What is the SMILES notation for 6-(carbamothioylamino)hexylthiourea?
The canonical SMILES for 6-(carbamothioylamino)hexylthiourea is NC(=S)NCCCCCCNC(N)=S.
What is the InChIKey of 6-(carbamothioylamino)hexylthiourea?
The InChIKey is DMJUIUQLCGBLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S2/c9-7(13)11-5-3-1-2-4-6-12-8(10)14/h1-6H2,(H3,9,11,13)(H3,10,12,14).
What are the key properties of 6-(carbamothioylamino)hexylthiourea?
6-(carbamothioylamino)hexylthiourea has a molecular weight of 234.39 g/mol, XLogP of 0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carbamothioylamino)hexylthiourea is sourced from PubChem (CID 90399688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).