1-azido-1-pentylthiourea

C6H13N5S — CID 87690632

IUPAC1-azido-1-pentylthiourea
SMILESCCCCCN(N=[N+]=[N-])C(N)=S
InChIInChI=1S/C6H13N5S/c1-2-3-4-5-11(6(7)12)10-9-8/h2-5H2,1H3,(H2,7,12)
InChIKeyFLECGDGUSMJFDE-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.95
Rot. Bonds5

About 1-azido-1-pentylthiourea

1-azido-1-pentylthiourea (PubChem CID 87690632) has the molecular formula C6H13N5S and a molecular weight of 187.27 g/mol. Its IUPAC name is 1-azido-1-pentylthiourea.

Molecular Properties

Compound Name1-azido-1-pentylthiourea
PubChem CID87690632
Molecular FormulaC6H13N5S
Molecular Weight187.27 g/mol
Exact Mass187.09
IUPAC Name1-azido-1-pentylthiourea
SMILESCCCCCN(N=[N+]=[N-])C(N)=S
InChIInChI=1S/C6H13N5S/c1-2-3-4-5-11(6(7)12)10-9-8/h2-5H2,1H3,(H2,7,12)
InChIKeyFLECGDGUSMJFDE-UHFFFAOYSA-N
XLogP1.95
TPSA78.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Amino-1-pentylthiourea
CID 20849971
1-Pentyl-1H-tetrazole-5-thiol
CID 21315136
1-Butyl-1-[butyl(carbamothioyl)amino]thiourea
CID 57056729
1-Hydrazinyl-1-pentylthiourea
CID 88828825
1-(Dimethylamino)-1-propylthiourea
CID 129715618
1-Diazenyl-1-propylthiourea
CID 163829942

Frequently Asked Questions

What is the IUPAC name of 1-azido-1-pentylthiourea?
The IUPAC name of 1-azido-1-pentylthiourea (CID 87690632) is 1-azido-1-pentylthiourea.
What is the SMILES notation for 1-azido-1-pentylthiourea?
The canonical SMILES for 1-azido-1-pentylthiourea is CCCCCN(N=[N+]=[N-])C(N)=S.
What is the InChIKey of 1-azido-1-pentylthiourea?
The InChIKey is FLECGDGUSMJFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N5S/c1-2-3-4-5-11(6(7)12)10-9-8/h2-5H2,1H3,(H2,7,12).
What are the key properties of 1-azido-1-pentylthiourea?
1-azido-1-pentylthiourea has a molecular weight of 187.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-1-pentylthiourea is sourced from PubChem (CID 87690632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).