1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea

C16H21N3S — CID 6026059

IUPAC1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea
SMILESS=C(N/N=C1\CCc2ccccc21)NC1CCCCC1
InChIInChI=1S/C16H21N3S/c20-16(17-13-7-2-1-3-8-13)19-18-15-11-10-12-6-4-5-9-14(12)15/h4-6,9,13H,1-3,7-8,10-11H2,(H2,17,19,20)/b18-15+
InChIKeyVRWJNKHRIGZIJT-OBGWFSINSA-N
MW287.43 g/mol
LogP3.13
Rot. Bonds2

About 1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea

1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea (PubChem CID 6026059) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea
PubChem CID6026059
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea
SMILESS=C(N/N=C1\CCc2ccccc21)NC1CCCCC1
InChIInChI=1S/C16H21N3S/c20-16(17-13-7-2-1-3-8-13)19-18-15-11-10-12-6-4-5-9-14(12)15/h4-6,9,13H,1-3,7-8,10-11H2,(H2,17,19,20)/b18-15+
InChIKeyVRWJNKHRIGZIJT-OBGWFSINSA-N
XLogP3.13
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea (CID 6026059) is 1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea is S=C(N/N=C1\CCc2ccccc21)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea?
The InChIKey is VRWJNKHRIGZIJT-OBGWFSINSA-N. The full InChI is InChI=1S/C16H21N3S/c20-16(17-13-7-2-1-3-8-13)19-18-15-11-10-12-6-4-5-9-14(12)15/h4-6,9,13H,1-3,7-8,10-11H2,(H2,17,19,20)/b18-15+.
What are the key properties of 1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea?
1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea has a molecular weight of 287.43 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-2,3-dihydroinden-1-ylideneamino]thiourea is sourced from PubChem (CID 6026059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).