1-amino-3-octadecylthiourea

C19H41N3S — CID 4032100

IUPAC1-amino-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NN
InChIInChI=1S/C19H41N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(23)22-20/h2-18,20H2,1H3,(H2,21,22,23)
InChIKeyHJDFNODKUDTBIV-UHFFFAOYSA-N
MW343.63 g/mol
LogP5.59
Rot. Bonds17

About 1-amino-3-octadecylthiourea

1-amino-3-octadecylthiourea (PubChem CID 4032100) has the molecular formula C19H41N3S and a molecular weight of 343.63 g/mol. Its IUPAC name is 1-amino-3-octadecylthiourea.

Molecular Properties

Compound Name1-amino-3-octadecylthiourea
PubChem CID4032100
Molecular FormulaC19H41N3S
Molecular Weight343.63 g/mol
Exact Mass343.30
IUPAC Name1-amino-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NN
InChIInChI=1S/C19H41N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(23)22-20/h2-18,20H2,1H3,(H2,21,22,23)
InChIKeyHJDFNODKUDTBIV-UHFFFAOYSA-N
XLogP5.59
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.63
LogP ≤ 55.59
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-octadecylthiourea?
The IUPAC name of 1-amino-3-octadecylthiourea (CID 4032100) is 1-amino-3-octadecylthiourea.
What is the SMILES notation for 1-amino-3-octadecylthiourea?
The canonical SMILES for 1-amino-3-octadecylthiourea is CCCCCCCCCCCCCCCCCCNC(=S)NN.
What is the InChIKey of 1-amino-3-octadecylthiourea?
The InChIKey is HJDFNODKUDTBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(23)22-20/h2-18,20H2,1H3,(H2,21,22,23).
What are the key properties of 1-amino-3-octadecylthiourea?
1-amino-3-octadecylthiourea has a molecular weight of 343.63 g/mol, XLogP of 5.59, 17 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-octadecylthiourea is sourced from PubChem (CID 4032100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).