1-amino-3-heptylthiourea

C8H19N3S — CID 12999905

IUPAC1-amino-3-heptylthiourea
SMILESCCCCCCCNC(=S)NN
InChIInChI=1S/C8H19N3S/c1-2-3-4-5-6-7-10-8(12)11-9/h2-7,9H2,1H3,(H2,10,11,12)
InChIKeyKUYPIDPJLYQBSU-UHFFFAOYSA-N
MW189.33 g/mol
LogP1.29
Rot. Bonds6

About 1-amino-3-heptylthiourea

1-amino-3-heptylthiourea (PubChem CID 12999905) has the molecular formula C8H19N3S and a molecular weight of 189.33 g/mol. Its IUPAC name is 1-amino-3-heptylthiourea.

Molecular Properties

Compound Name1-amino-3-heptylthiourea
PubChem CID12999905
Molecular FormulaC8H19N3S
Molecular Weight189.33 g/mol
Exact Mass189.13
IUPAC Name1-amino-3-heptylthiourea
SMILESCCCCCCCNC(=S)NN
InChIInChI=1S/C8H19N3S/c1-2-3-4-5-6-7-10-8(12)11-9/h2-7,9H2,1H3,(H2,10,11,12)
InChIKeyKUYPIDPJLYQBSU-UHFFFAOYSA-N
XLogP1.29
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.33
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-heptylthiourea?
The IUPAC name of 1-amino-3-heptylthiourea (CID 12999905) is 1-amino-3-heptylthiourea.
What is the SMILES notation for 1-amino-3-heptylthiourea?
The canonical SMILES for 1-amino-3-heptylthiourea is CCCCCCCNC(=S)NN.
What is the InChIKey of 1-amino-3-heptylthiourea?
The InChIKey is KUYPIDPJLYQBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3S/c1-2-3-4-5-6-7-10-8(12)11-9/h2-7,9H2,1H3,(H2,10,11,12).
What are the key properties of 1-amino-3-heptylthiourea?
1-amino-3-heptylthiourea has a molecular weight of 189.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-heptylthiourea is sourced from PubChem (CID 12999905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).