1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea

C8H20N6S2 — CID 4311815

IUPAC1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea
SMILESNNC(=S)NCCCCCCNC(=S)NN
InChIInChI=1S/C8H20N6S2/c9-13-7(15)11-5-3-1-2-4-6-12-8(16)14-10/h1-6,9-10H2,(H2,11,13,15)(H2,12,14,16)
InChIKeyKAKKWWUVNBMWPI-UHFFFAOYSA-N
MW264.42 g/mol
LogP-0.78
Rot. Bonds7

About 1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea

1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea (PubChem CID 4311815) has the molecular formula C8H20N6S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea
PubChem CID4311815
Molecular FormulaC8H20N6S2
Molecular Weight264.42 g/mol
Exact Mass264.12
IUPAC Name1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea
SMILESNNC(=S)NCCCCCCNC(=S)NN
InChIInChI=1S/C8H20N6S2/c9-13-7(15)11-5-3-1-2-4-6-12-8(16)14-10/h1-6,9-10H2,(H2,11,13,15)(H2,12,14,16)
InChIKeyKAKKWWUVNBMWPI-UHFFFAOYSA-N
XLogP-0.78
TPSA100.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
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': 'hydrazine', '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 1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea?
The IUPAC name of 1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea (CID 4311815) is 1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea.
What is the SMILES notation for 1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea?
The canonical SMILES for 1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea is NNC(=S)NCCCCCCNC(=S)NN.
What is the InChIKey of 1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea?
The InChIKey is KAKKWWUVNBMWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N6S2/c9-13-7(15)11-5-3-1-2-4-6-12-8(16)14-10/h1-6,9-10H2,(H2,11,13,15)(H2,12,14,16).
What are the key properties of 1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea?
1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea has a molecular weight of 264.42 g/mol, XLogP of -0.78, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[6-(aminocarbamothioylamino)hexyl]thiourea is sourced from PubChem (CID 4311815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).