1-(heptanoylamino)-3-methylthiourea

C9H19N3OS — CID 4695036

IUPAC1-(heptanoylamino)-3-methylthiourea
SMILESCCCCCCC(=O)NNC(=S)NC
InChIInChI=1S/C9H19N3OS/c1-3-4-5-6-7-8(13)11-12-9(14)10-2/h3-7H2,1-2H3,(H,11,13)(H2,10,12,14)
InChIKeyGSXSMNCIUXCSEM-UHFFFAOYSA-N
MW217.34 g/mol
LogP1.08
Rot. Bonds5

About 1-(heptanoylamino)-3-methylthiourea

1-(heptanoylamino)-3-methylthiourea (PubChem CID 4695036) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 1-(heptanoylamino)-3-methylthiourea.

Molecular Properties

Compound Name1-(heptanoylamino)-3-methylthiourea
PubChem CID4695036
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name1-(heptanoylamino)-3-methylthiourea
SMILESCCCCCCC(=O)NNC(=S)NC
InChIInChI=1S/C9H19N3OS/c1-3-4-5-6-7-8(13)11-12-9(14)10-2/h3-7H2,1-2H3,(H,11,13)(H2,10,12,14)
InChIKeyGSXSMNCIUXCSEM-UHFFFAOYSA-N
XLogP1.08
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(heptanoylamino)-3-methylthiourea?
The IUPAC name of 1-(heptanoylamino)-3-methylthiourea (CID 4695036) is 1-(heptanoylamino)-3-methylthiourea.
What is the SMILES notation for 1-(heptanoylamino)-3-methylthiourea?
The canonical SMILES for 1-(heptanoylamino)-3-methylthiourea is CCCCCCC(=O)NNC(=S)NC.
What is the InChIKey of 1-(heptanoylamino)-3-methylthiourea?
The InChIKey is GSXSMNCIUXCSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-3-4-5-6-7-8(13)11-12-9(14)10-2/h3-7H2,1-2H3,(H,11,13)(H2,10,12,14).
What are the key properties of 1-(heptanoylamino)-3-methylthiourea?
1-(heptanoylamino)-3-methylthiourea has a molecular weight of 217.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(heptanoylamino)-3-methylthiourea is sourced from PubChem (CID 4695036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).