1-acetamido-3-butylthiourea

C7H15N3OS — CID 15917368

IUPAC1-acetamido-3-butylthiourea
SMILESCCCCNC(=S)NNC(C)=O
InChIInChI=1S/C7H15N3OS/c1-3-4-5-8-7(12)10-9-6(2)11/h3-5H2,1-2H3,(H,9,11)(H2,8,10,12)
InChIKeyYCIPYPVUCQYDNC-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.30
Rot. Bonds3

About 1-acetamido-3-butylthiourea

1-acetamido-3-butylthiourea (PubChem CID 15917368) has the molecular formula C7H15N3OS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-acetamido-3-butylthiourea.

Molecular Properties

Compound Name1-acetamido-3-butylthiourea
PubChem CID15917368
Molecular FormulaC7H15N3OS
Molecular Weight189.28 g/mol
Exact Mass189.09
IUPAC Name1-acetamido-3-butylthiourea
SMILESCCCCNC(=S)NNC(C)=O
InChIInChI=1S/C7H15N3OS/c1-3-4-5-8-7(12)10-9-6(2)11/h3-5H2,1-2H3,(H,9,11)(H2,8,10,12)
InChIKeyYCIPYPVUCQYDNC-UHFFFAOYSA-N
XLogP0.30
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.30
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-butylthiourea?
The IUPAC name of 1-acetamido-3-butylthiourea (CID 15917368) is 1-acetamido-3-butylthiourea.
What is the SMILES notation for 1-acetamido-3-butylthiourea?
The canonical SMILES for 1-acetamido-3-butylthiourea is CCCCNC(=S)NNC(C)=O.
What is the InChIKey of 1-acetamido-3-butylthiourea?
The InChIKey is YCIPYPVUCQYDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS/c1-3-4-5-8-7(12)10-9-6(2)11/h3-5H2,1-2H3,(H,9,11)(H2,8,10,12).
What are the key properties of 1-acetamido-3-butylthiourea?
1-acetamido-3-butylthiourea has a molecular weight of 189.28 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-butylthiourea is sourced from PubChem (CID 15917368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).