1-acetamido-3-dodecylthiourea

C15H31N3OS — CID 3680117

IUPAC1-acetamido-3-dodecylthiourea
SMILESCCCCCCCCCCCCNC(=S)NNC(C)=O
InChIInChI=1S/C15H31N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-16-15(20)18-17-14(2)19/h3-13H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyGQOBRPLOOMGERJ-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.42
Rot. Bonds11

About 1-acetamido-3-dodecylthiourea

1-acetamido-3-dodecylthiourea (PubChem CID 3680117) has the molecular formula C15H31N3OS and a molecular weight of 301.50 g/mol. Its IUPAC name is 1-acetamido-3-dodecylthiourea.

Molecular Properties

Compound Name1-acetamido-3-dodecylthiourea
PubChem CID3680117
Molecular FormulaC15H31N3OS
Molecular Weight301.50 g/mol
Exact Mass301.22
IUPAC Name1-acetamido-3-dodecylthiourea
SMILESCCCCCCCCCCCCNC(=S)NNC(C)=O
InChIInChI=1S/C15H31N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-16-15(20)18-17-14(2)19/h3-13H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyGQOBRPLOOMGERJ-UHFFFAOYSA-N
XLogP3.42
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.42
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-acetamido-3-dodecylthiourea?
The IUPAC name of 1-acetamido-3-dodecylthiourea (CID 3680117) is 1-acetamido-3-dodecylthiourea.
What is the SMILES notation for 1-acetamido-3-dodecylthiourea?
The canonical SMILES for 1-acetamido-3-dodecylthiourea is CCCCCCCCCCCCNC(=S)NNC(C)=O.
What is the InChIKey of 1-acetamido-3-dodecylthiourea?
The InChIKey is GQOBRPLOOMGERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-16-15(20)18-17-14(2)19/h3-13H2,1-2H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-acetamido-3-dodecylthiourea?
1-acetamido-3-dodecylthiourea has a molecular weight of 301.50 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-dodecylthiourea is sourced from PubChem (CID 3680117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).