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

C16H23N3S — CID 6284203

IUPAC1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C1\CCCCc2ccccc21
InChIInChI=1S/C16H23N3S/c1-2-3-12-17-16(20)19-18-15-11-7-5-9-13-8-4-6-10-14(13)15/h4,6,8,10H,2-3,5,7,9,11-12H2,1H3,(H2,17,19,20)/b18-15+
InChIKeyUBMLDNSHFQAQNH-OBGWFSINSA-N
MW289.45 g/mol
LogP3.38
Rot. Bonds4

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

1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea (PubChem CID 6284203) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
PubChem CID6284203
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C1\CCCCc2ccccc21
InChIInChI=1S/C16H23N3S/c1-2-3-12-17-16(20)19-18-15-11-7-5-9-13-8-4-6-10-14(13)15/h4,6,8,10H,2-3,5,7,9,11-12H2,1H3,(H2,17,19,20)/b18-15+
InChIKeyUBMLDNSHFQAQNH-OBGWFSINSA-N
XLogP3.38
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea (CID 6284203) is 1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea is CCCCNC(=S)N/N=C1\CCCCc2ccccc21.
What is the InChIKey of 1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The InChIKey is UBMLDNSHFQAQNH-OBGWFSINSA-N. The full InChI is InChI=1S/C16H23N3S/c1-2-3-12-17-16(20)19-18-15-11-7-5-9-13-8-4-6-10-14(13)15/h4,6,8,10H,2-3,5,7,9,11-12H2,1H3,(H2,17,19,20)/b18-15+.
What are the key properties of 1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea has a molecular weight of 289.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea is sourced from PubChem (CID 6284203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).