1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea

C12H15N3S — CID 6284692

IUPAC1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C1/CCc2ccccc21
InChIInChI=1S/C12H15N3S/c1-2-13-12(16)15-14-11-8-7-9-5-3-4-6-10(9)11/h3-6H,2,7-8H2,1H3,(H2,13,15,16)/b14-11-
InChIKeyYMYRUFILLTVSQN-KAMYIIQDSA-N
MW233.34 g/mol
LogP1.82
Rot. Bonds2

About 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea

1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea (PubChem CID 6284692) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea
PubChem CID6284692
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C1/CCc2ccccc21
InChIInChI=1S/C12H15N3S/c1-2-13-12(16)15-14-11-8-7-9-5-3-4-6-10(9)11/h3-6H,2,7-8H2,1H3,(H2,13,15,16)/b14-11-
InChIKeyYMYRUFILLTVSQN-KAMYIIQDSA-N
XLogP1.82
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.82
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-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea
CID 6111533
1-ethyl-3-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 9609607
1-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-3-propan-2-ylthiourea
CID 9611470
1-[(E)-1-(4-Tert-butylphenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 9620553
1-Isopropyl-3-(6,7,8,9-tetrahydrobenzocyclohepten-5-ylideneamino)thiourea
CID 5986992
1-Cyclohexyl-3-(indan-1-ylideneamino)thiourea
CID 6026059
1-ethyl-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
CID 6039761
1-(2-methylprop-2-enyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
CID 6104067

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea (CID 6284692) is 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C1/CCc2ccccc21.
What is the InChIKey of 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea?
The InChIKey is YMYRUFILLTVSQN-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-13-12(16)15-14-11-8-7-9-5-3-4-6-10(9)11/h3-6H,2,7-8H2,1H3,(H2,13,15,16)/b14-11-.
What are the key properties of 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea?
1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea has a molecular weight of 233.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6284692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).