(5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea

C7H11N5S — CID 168992131

IUPAC(5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea
SMILESNC(=S)Nc1n[nH]c(C2CCC2)n1
InChIInChI=1S/C7H11N5S/c8-6(13)10-7-9-5(11-12-7)4-2-1-3-4/h4H,1-3H2,(H4,8,9,10,11,12,13)
InChIKeyDHTRWHWQEKEHID-UHFFFAOYSA-N
MW197.27 g/mol
LogP0.73
Rot. Bonds2

About (5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea

(5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea (PubChem CID 168992131) has the molecular formula C7H11N5S and a molecular weight of 197.27 g/mol. Its IUPAC name is (5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea.

Molecular Properties

Compound Name(5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea
PubChem CID168992131
Molecular FormulaC7H11N5S
Molecular Weight197.27 g/mol
Exact Mass197.07
IUPAC Name(5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea
SMILESNC(=S)Nc1n[nH]c(C2CCC2)n1
InChIInChI=1S/C7H11N5S/c8-6(13)10-7-9-5(11-12-7)4-2-1-3-4/h4H,1-3H2,(H4,8,9,10,11,12,13)
InChIKeyDHTRWHWQEKEHID-UHFFFAOYSA-N
XLogP0.73
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.27
LogP ≤ 50.73
H-Bond Donors ≤ 53
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 (5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea?
The IUPAC name of (5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea (CID 168992131) is (5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea.
What is the SMILES notation for (5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea?
The canonical SMILES for (5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea is NC(=S)Nc1n[nH]c(C2CCC2)n1.
What is the InChIKey of (5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea?
The InChIKey is DHTRWHWQEKEHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5S/c8-6(13)10-7-9-5(11-12-7)4-2-1-3-4/h4H,1-3H2,(H4,8,9,10,11,12,13).
What are the key properties of (5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea?
(5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea has a molecular weight of 197.27 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclobutyl-1H-1,2,4-triazol-3-yl)thiourea is sourced from PubChem (CID 168992131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).