1-amino-3-heptan-2-ylthiourea

C8H19N3S — CID 61467381

IUPAC1-amino-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)NN
InChIInChI=1S/C8H19N3S/c1-3-4-5-6-7(2)10-8(12)11-9/h7H,3-6,9H2,1-2H3,(H2,10,11,12)
InChIKeyQQJCTYNZYKDZOO-UHFFFAOYSA-N
MW189.33 g/mol
LogP1.29
Rot. Bonds5

About 1-amino-3-heptan-2-ylthiourea

1-amino-3-heptan-2-ylthiourea (PubChem CID 61467381) has the molecular formula C8H19N3S and a molecular weight of 189.33 g/mol. Its IUPAC name is 1-amino-3-heptan-2-ylthiourea.

Molecular Properties

Compound Name1-amino-3-heptan-2-ylthiourea
PubChem CID61467381
Molecular FormulaC8H19N3S
Molecular Weight189.33 g/mol
Exact Mass189.13
IUPAC Name1-amino-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)NN
InChIInChI=1S/C8H19N3S/c1-3-4-5-6-7(2)10-8(12)11-9/h7H,3-6,9H2,1-2H3,(H2,10,11,12)
InChIKeyQQJCTYNZYKDZOO-UHFFFAOYSA-N
XLogP1.29
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
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-heptan-2-ylthiourea?
The IUPAC name of 1-amino-3-heptan-2-ylthiourea (CID 61467381) is 1-amino-3-heptan-2-ylthiourea.
What is the SMILES notation for 1-amino-3-heptan-2-ylthiourea?
The canonical SMILES for 1-amino-3-heptan-2-ylthiourea is CCCCCC(C)NC(=S)NN.
What is the InChIKey of 1-amino-3-heptan-2-ylthiourea?
The InChIKey is QQJCTYNZYKDZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3S/c1-3-4-5-6-7(2)10-8(12)11-9/h7H,3-6,9H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-amino-3-heptan-2-ylthiourea?
1-amino-3-heptan-2-ylthiourea has a molecular weight of 189.33 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-heptan-2-ylthiourea is sourced from PubChem (CID 61467381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).