1-acetamido-3-cycloheptylthiourea

C10H19N3OS — CID 166761310

IUPAC1-acetamido-3-cycloheptylthiourea
SMILESCC(=O)NNC(=S)NC1CCCCCC1
InChIInChI=1S/C10H19N3OS/c1-8(14)12-13-10(15)11-9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,12,14)(H2,11,13,15)
InChIKeyIDUFUGJWKVXMBC-UHFFFAOYSA-N
MW229.35 g/mol
LogP1.22
Rot. Bonds1

About 1-acetamido-3-cycloheptylthiourea

1-acetamido-3-cycloheptylthiourea (PubChem CID 166761310) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 1-acetamido-3-cycloheptylthiourea.

Molecular Properties

Compound Name1-acetamido-3-cycloheptylthiourea
PubChem CID166761310
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name1-acetamido-3-cycloheptylthiourea
SMILESCC(=O)NNC(=S)NC1CCCCCC1
InChIInChI=1S/C10H19N3OS/c1-8(14)12-13-10(15)11-9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,12,14)(H2,11,13,15)
InChIKeyIDUFUGJWKVXMBC-UHFFFAOYSA-N
XLogP1.22
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-acetamido-3-cycloheptylthiourea?
The IUPAC name of 1-acetamido-3-cycloheptylthiourea (CID 166761310) is 1-acetamido-3-cycloheptylthiourea.
What is the SMILES notation for 1-acetamido-3-cycloheptylthiourea?
The canonical SMILES for 1-acetamido-3-cycloheptylthiourea is CC(=O)NNC(=S)NC1CCCCCC1.
What is the InChIKey of 1-acetamido-3-cycloheptylthiourea?
The InChIKey is IDUFUGJWKVXMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-8(14)12-13-10(15)11-9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,12,14)(H2,11,13,15).
What are the key properties of 1-acetamido-3-cycloheptylthiourea?
1-acetamido-3-cycloheptylthiourea has a molecular weight of 229.35 g/mol, XLogP of 1.22, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-cycloheptylthiourea is sourced from PubChem (CID 166761310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).