(2-bicyclo[2.2.1]hept-5-enylamino)thiourea

C8H13N3S — CID 87792474

IUPAC(2-bicyclo[2.2.1]hept-5-enylamino)thiourea
SMILESNC(=S)NNC1CC2C=CC1C2
InChIInChI=1S/C8H13N3S/c9-8(12)11-10-7-4-5-1-2-6(7)3-5/h1-2,5-7,10H,3-4H2,(H3,9,11,12)
InChIKeyVIXWOVGRCRLJDO-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.29
Rot. Bonds2

About (2-bicyclo[2.2.1]hept-5-enylamino)thiourea

(2-bicyclo[2.2.1]hept-5-enylamino)thiourea (PubChem CID 87792474) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is (2-bicyclo[2.2.1]hept-5-enylamino)thiourea.

Molecular Properties

Compound Name(2-bicyclo[2.2.1]hept-5-enylamino)thiourea
PubChem CID87792474
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name(2-bicyclo[2.2.1]hept-5-enylamino)thiourea
SMILESNC(=S)NNC1CC2C=CC1C2
InChIInChI=1S/C8H13N3S/c9-8(12)11-10-7-4-5-1-2-6(7)3-5/h1-2,5-7,10H,3-4H2,(H3,9,11,12)
InChIKeyVIXWOVGRCRLJDO-UHFFFAOYSA-N
XLogP0.29
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (2-bicyclo[2.2.1]hept-5-enylamino)thiourea?
The IUPAC name of (2-bicyclo[2.2.1]hept-5-enylamino)thiourea (CID 87792474) is (2-bicyclo[2.2.1]hept-5-enylamino)thiourea.
What is the SMILES notation for (2-bicyclo[2.2.1]hept-5-enylamino)thiourea?
The canonical SMILES for (2-bicyclo[2.2.1]hept-5-enylamino)thiourea is NC(=S)NNC1CC2C=CC1C2.
What is the InChIKey of (2-bicyclo[2.2.1]hept-5-enylamino)thiourea?
The InChIKey is VIXWOVGRCRLJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c9-8(12)11-10-7-4-5-1-2-6(7)3-5/h1-2,5-7,10H,3-4H2,(H3,9,11,12).
What are the key properties of (2-bicyclo[2.2.1]hept-5-enylamino)thiourea?
(2-bicyclo[2.2.1]hept-5-enylamino)thiourea has a molecular weight of 183.28 g/mol, XLogP of 0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bicyclo[2.2.1]hept-5-enylamino)thiourea is sourced from PubChem (CID 87792474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).