1-(butanoylamino)-3-propylthiourea

C8H17N3OS — CID 17372093

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

About 1-(butanoylamino)-3-propylthiourea

1-(butanoylamino)-3-propylthiourea (PubChem CID 17372093) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(butanoylamino)-3-propylthiourea.

Molecular Properties

Compound Name1-(butanoylamino)-3-propylthiourea
PubChem CID17372093
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name1-(butanoylamino)-3-propylthiourea
SMILESCCCNC(=S)NNC(=O)CCC
InChIInChI=1S/C8H17N3OS/c1-3-5-7(12)10-11-8(13)9-6-4-2/h3-6H2,1-2H3,(H,10,12)(H2,9,11,13)
InChIKeyKBACOSNXIRBWBO-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': '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-(butanoylamino)-3-propylthiourea?
The IUPAC name of 1-(butanoylamino)-3-propylthiourea (CID 17372093) is 1-(butanoylamino)-3-propylthiourea.
What is the SMILES notation for 1-(butanoylamino)-3-propylthiourea?
The canonical SMILES for 1-(butanoylamino)-3-propylthiourea is CCCNC(=S)NNC(=O)CCC.
What is the InChIKey of 1-(butanoylamino)-3-propylthiourea?
The InChIKey is KBACOSNXIRBWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-3-5-7(12)10-11-8(13)9-6-4-2/h3-6H2,1-2H3,(H,10,12)(H2,9,11,13).
What are the key properties of 1-(butanoylamino)-3-propylthiourea?
1-(butanoylamino)-3-propylthiourea 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-(butanoylamino)-3-propylthiourea is sourced from PubChem (CID 17372093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).