(2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea

C10H14N2S — CID 123751591

IUPAC(2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea
SMILESCCC1=C(NC(N)=S)C=CC=CC1
InChIInChI=1S/C10H14N2S/c1-2-8-6-4-3-5-7-9(8)12-10(11)13/h3-5,7H,2,6H2,1H3,(H3,11,12,13)
InChIKeyXGWVPPGRZYUJRJ-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.00
Rot. Bonds2

About (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea

(2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea (PubChem CID 123751591) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea.

Molecular Properties

Compound Name(2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea
PubChem CID123751591
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name(2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea
SMILESCCC1=C(NC(N)=S)C=CC=CC1
InChIInChI=1S/C10H14N2S/c1-2-8-6-4-3-5-7-9(8)12-10(11)13/h3-5,7H,2,6H2,1H3,(H3,11,12,13)
InChIKeyXGWVPPGRZYUJRJ-UHFFFAOYSA-N
XLogP2.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N'-(4-methylene-1,5-cyclohexadien-1-yl)thiourea
CID 7315541
(3-Methylidenecyclohexa-1,5-dien-1-yl)thiourea
CID 57160471
Cyclohepta-1,4,6-trien-1-ylthiourea
CID 123833142
[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea
CID 126561208
[(2E,4Z)-hepta-2,4-dien-3-yl]thiourea
CID 138511684
4-methyl-5-[(2Z)-penta-2,4-dien-2-yl]-1,3-dihydroimidazole-2-thione
CID 141914988
4-[(Z)-but-1-enyl]-5-methyl-1,3-dihydroimidazole-2-thione
CID 142221792
6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione
CID 142357795
(2-Methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea
CID 142975637
[(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea
CID 143184467
1-Cyano-3-(5-methylcyclohepta-1,3,6-trien-1-yl)thiourea
CID 145562320
(5-Methylcyclohepta-1,3,6-trien-1-yl)thiourea
CID 146989899

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea?
The IUPAC name of (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea (CID 123751591) is (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea.
What is the SMILES notation for (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea?
The canonical SMILES for (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea is CCC1=C(NC(N)=S)C=CC=CC1.
What is the InChIKey of (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea?
The InChIKey is XGWVPPGRZYUJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-2-8-6-4-3-5-7-9(8)12-10(11)13/h3-5,7H,2,6H2,1H3,(H3,11,12,13).
What are the key properties of (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea?
(2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea has a molecular weight of 194.30 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohepta-1,4,6-trien-1-yl)thiourea is sourced from PubChem (CID 123751591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).