1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea

C7H11N5OS — CID 137257557

IUPAC1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea
SMILESO=c1[nH]nc(CNC(=S)NC2CC2)[nH]1
InChIInChI=1S/C7H11N5OS/c13-6-10-5(11-12-6)3-8-7(14)9-4-1-2-4/h4H,1-3H2,(H2,8,9,14)(H2,10,11,12,13)
InChIKeyJWHSKIIUSJGFNG-UHFFFAOYSA-N
MW213.27 g/mol
LogP-0.78
Rot. Bonds3

About 1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea

1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea (PubChem CID 137257557) has the molecular formula C7H11N5OS and a molecular weight of 213.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea
PubChem CID137257557
Molecular FormulaC7H11N5OS
Molecular Weight213.27 g/mol
Exact Mass213.07
IUPAC Name1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea
SMILESO=c1[nH]nc(CNC(=S)NC2CC2)[nH]1
InChIInChI=1S/C7H11N5OS/c13-6-10-5(11-12-6)3-8-7(14)9-4-1-2-4/h4H,1-3H2,(H2,8,9,14)(H2,10,11,12,13)
InChIKeyJWHSKIIUSJGFNG-UHFFFAOYSA-N
XLogP-0.78
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea (CID 137257557) is 1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea is O=c1[nH]nc(CNC(=S)NC2CC2)[nH]1.
What is the InChIKey of 1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea?
The InChIKey is JWHSKIIUSJGFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5OS/c13-6-10-5(11-12-6)3-8-7(14)9-4-1-2-4/h4H,1-3H2,(H2,8,9,14)(H2,10,11,12,13).
What are the key properties of 1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea?
1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea has a molecular weight of 213.27 g/mol, XLogP of -0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea is sourced from PubChem (CID 137257557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).