1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea

C11H17N3S — CID 7440249

IUPAC1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C1/C[C@@H]2CC=C[C@H]12
InChIInChI=1S/C11H17N3S/c1-7(2)12-11(15)14-13-10-6-8-4-3-5-9(8)10/h3,5,7-9H,4,6H2,1-2H3,(H2,12,14,15)/b13-10-/t8-,9-/m0/s1
InChIKeyBMVHKVHNVGCXRH-GSHHHWRASA-N
MW223.34 g/mol
LogP1.81
Rot. Bonds2

About 1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea

1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea (PubChem CID 7440249) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea
PubChem CID7440249
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C1/C[C@@H]2CC=C[C@H]12
InChIInChI=1S/C11H17N3S/c1-7(2)12-11(15)14-13-10-6-8-4-3-5-9(8)10/h3,5,7-9H,4,6H2,1-2H3,(H2,12,14,15)/b13-10-/t8-,9-/m0/s1
InChIKeyBMVHKVHNVGCXRH-GSHHHWRASA-N
XLogP1.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea (CID 7440249) is 1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea is CC(C)NC(=S)N/N=C1/C[C@@H]2CC=C[C@H]12.
What is the InChIKey of 1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea?
The InChIKey is BMVHKVHNVGCXRH-GSHHHWRASA-N. The full InChI is InChI=1S/C11H17N3S/c1-7(2)12-11(15)14-13-10-6-8-4-3-5-9(8)10/h3,5,7-9H,4,6H2,1-2H3,(H2,12,14,15)/b13-10-/t8-,9-/m0/s1.
What are the key properties of 1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea?
1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea has a molecular weight of 223.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7440249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).