1-acetamido-3-pentylthiourea

C8H17N3OS — CID 174853820

IUPAC1-acetamido-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(C)=O
InChIInChI=1S/C8H17N3OS/c1-3-4-5-6-9-8(13)11-10-7(2)12/h3-6H2,1-2H3,(H,10,12)(H2,9,11,13)
InChIKeyDQCDBEFXCGLDIE-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.69
Rot. Bonds4

About 1-acetamido-3-pentylthiourea

1-acetamido-3-pentylthiourea (PubChem CID 174853820) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-acetamido-3-pentylthiourea.

Molecular Properties

Compound Name1-acetamido-3-pentylthiourea
PubChem CID174853820
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name1-acetamido-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(C)=O
InChIInChI=1S/C8H17N3OS/c1-3-4-5-6-9-8(13)11-10-7(2)12/h3-6H2,1-2H3,(H,10,12)(H2,9,11,13)
InChIKeyDQCDBEFXCGLDIE-UHFFFAOYSA-N
XLogP0.69
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.69
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-pentylthiourea?
The IUPAC name of 1-acetamido-3-pentylthiourea (CID 174853820) is 1-acetamido-3-pentylthiourea.
What is the SMILES notation for 1-acetamido-3-pentylthiourea?
The canonical SMILES for 1-acetamido-3-pentylthiourea is CCCCCNC(=S)NNC(C)=O.
What is the InChIKey of 1-acetamido-3-pentylthiourea?
The InChIKey is DQCDBEFXCGLDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-3-4-5-6-9-8(13)11-10-7(2)12/h3-6H2,1-2H3,(H,10,12)(H2,9,11,13).
What are the key properties of 1-acetamido-3-pentylthiourea?
1-acetamido-3-pentylthiourea has a molecular weight of 203.31 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-pentylthiourea is sourced from PubChem (CID 174853820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).