1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea

C16H21N3S — CID 6104067

IUPAC1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
SMILESC=C(C)CNC(=S)N/N=C1\CCCCc2ccccc21
InChIInChI=1S/C16H21N3S/c1-12(2)11-17-16(20)19-18-15-10-6-4-8-13-7-3-5-9-14(13)15/h3,5,7,9H,1,4,6,8,10-11H2,2H3,(H2,17,19,20)/b18-15+
InChIKeyRMAKVAMNXJJDDC-OBGWFSINSA-N
MW287.43 g/mol
LogP3.16
Rot. Bonds3

About 1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea

1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea (PubChem CID 6104067) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
PubChem CID6104067
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
SMILESC=C(C)CNC(=S)N/N=C1\CCCCc2ccccc21
InChIInChI=1S/C16H21N3S/c1-12(2)11-17-16(20)19-18-15-10-6-4-8-13-7-3-5-9-14(13)15/h3,5,7,9H,1,4,6,8,10-11H2,2H3,(H2,17,19,20)/b18-15+
InChIKeyRMAKVAMNXJJDDC-OBGWFSINSA-N
XLogP3.16
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.16
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-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea (CID 6104067) is 1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea is C=C(C)CNC(=S)N/N=C1\CCCCc2ccccc21.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The InChIKey is RMAKVAMNXJJDDC-OBGWFSINSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12(2)11-17-16(20)19-18-15-10-6-4-8-13-7-3-5-9-14(13)15/h3,5,7,9H,1,4,6,8,10-11H2,2H3,(H2,17,19,20)/b18-15+.
What are the key properties of 1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea has a molecular weight of 287.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea is sourced from PubChem (CID 6104067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).