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

C14H19N3S — CID 6039761

IUPAC1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
SMILESCCNC(=S)N/N=C1\CCCCc2ccccc21
InChIInChI=1S/C14H19N3S/c1-2-15-14(18)17-16-13-10-6-4-8-11-7-3-5-9-12(11)13/h3,5,7,9H,2,4,6,8,10H2,1H3,(H2,15,17,18)/b16-13+
InChIKeyMJIYVYXPXBHANR-DTQAZKPQSA-N
MW261.39 g/mol
LogP2.60
Rot. Bonds2

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

1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea (PubChem CID 6039761) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
PubChem CID6039761
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
SMILESCCNC(=S)N/N=C1\CCCCc2ccccc21
InChIInChI=1S/C14H19N3S/c1-2-15-14(18)17-16-13-10-6-4-8-11-7-3-5-9-12(11)13/h3,5,7,9H,2,4,6,8,10H2,1H3,(H2,15,17,18)/b16-13+
InChIKeyMJIYVYXPXBHANR-DTQAZKPQSA-N
XLogP2.60
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.60
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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Related Compounds

1-(Fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea
CID 2390959
1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea
CID 6079531
N1-methyl-2-(1-phenylethylidene)hydrazine-1-carbothioamide
CID 7728957
1-Ethyl-3-(fluoren-9-ylideneamino)thiourea
CID 2642265
1-[(4-Phenylcyclohexylidene)amino]-3-prop-2-enylthiourea
CID 3291503
3-Butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea
CID 3971286
1-(Cycloheptylideneamino)-3-(2-phenylethyl)thiourea
CID 5179339
1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea
CID 6111533
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 6158114
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6902865
1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
CID 6904590
1-ethyl-3-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 9609607

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea (CID 6039761) is 1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea is CCNC(=S)N/N=C1\CCCCc2ccccc21.
What is the InChIKey of 1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The InChIKey is MJIYVYXPXBHANR-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-15-14(18)17-16-13-10-6-4-8-11-7-3-5-9-12(11)13/h3,5,7,9H,2,4,6,8,10H2,1H3,(H2,15,17,18)/b16-13+.
What are the key properties of 1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea has a molecular weight of 261.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea is sourced from PubChem (CID 6039761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).