1-ethyl-3-(heptanoylamino)thiourea

C10H21N3OS — CID 3569164

IUPAC1-ethyl-3-(heptanoylamino)thiourea
SMILESCCCCCCC(=O)NNC(=S)NCC
InChIInChI=1S/C10H21N3OS/c1-3-5-6-7-8-9(14)12-13-10(15)11-4-2/h3-8H2,1-2H3,(H,12,14)(H2,11,13,15)
InChIKeyGKBQMCAEWTVLBI-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.47
Rot. Bonds6

About 1-ethyl-3-(heptanoylamino)thiourea

1-ethyl-3-(heptanoylamino)thiourea (PubChem CID 3569164) has the molecular formula C10H21N3OS and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-ethyl-3-(heptanoylamino)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(heptanoylamino)thiourea
PubChem CID3569164
Molecular FormulaC10H21N3OS
Molecular Weight231.36 g/mol
Exact Mass231.14
IUPAC Name1-ethyl-3-(heptanoylamino)thiourea
SMILESCCCCCCC(=O)NNC(=S)NCC
InChIInChI=1S/C10H21N3OS/c1-3-5-6-7-8-9(14)12-13-10(15)11-4-2/h3-8H2,1-2H3,(H,12,14)(H2,11,13,15)
InChIKeyGKBQMCAEWTVLBI-UHFFFAOYSA-N
XLogP1.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.47
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-ethyl-3-(heptanoylamino)thiourea?
The IUPAC name of 1-ethyl-3-(heptanoylamino)thiourea (CID 3569164) is 1-ethyl-3-(heptanoylamino)thiourea.
What is the SMILES notation for 1-ethyl-3-(heptanoylamino)thiourea?
The canonical SMILES for 1-ethyl-3-(heptanoylamino)thiourea is CCCCCCC(=O)NNC(=S)NCC.
What is the InChIKey of 1-ethyl-3-(heptanoylamino)thiourea?
The InChIKey is GKBQMCAEWTVLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3OS/c1-3-5-6-7-8-9(14)12-13-10(15)11-4-2/h3-8H2,1-2H3,(H,12,14)(H2,11,13,15).
What are the key properties of 1-ethyl-3-(heptanoylamino)thiourea?
1-ethyl-3-(heptanoylamino)thiourea has a molecular weight of 231.36 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(heptanoylamino)thiourea is sourced from PubChem (CID 3569164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).