(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea

C12H14N2OS — CID 169356155

IUPAC(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea
SMILESNC(=S)Nc1cccc2c1CCCCC2=O
InChIInChI=1S/C12H14N2OS/c13-12(16)14-10-6-3-5-9-8(10)4-1-2-7-11(9)15/h3,5-6H,1-2,4,7H2,(H3,13,14,16)
InChIKeyDXJDNGARXGYKAL-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.25
Rot. Bonds1

About (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea

(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea (PubChem CID 169356155) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea.

Molecular Properties

Compound Name(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea
PubChem CID169356155
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea
SMILESNC(=S)Nc1cccc2c1CCCCC2=O
InChIInChI=1S/C12H14N2OS/c13-12(16)14-10-6-3-5-9-8(10)4-1-2-7-11(9)15/h3,5-6H,1-2,4,7H2,(H3,13,14,16)
InChIKeyDXJDNGARXGYKAL-UHFFFAOYSA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
N-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methanesulfonamide
CID 18679763
(9,10-dioxoanthracen-1-yl)thiourea
CID 82030669
[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 10397638
[2-(2-methylphenyl)phenyl]thiourea
CID 15175535
5-oxo-7,8-dihydro-6H-naphthalene-1-carboximidamide;hydrochloride
CID 18937912
1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 169495028
5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 142366129
[2-(3-oxoprop-1-enyl)phenyl]thiourea
CID 169459353
1,2-dihydroacenaphthylen-5-ylthiourea
CID 851719
5-ethyl-3,4-dihydro-2H-naphthalen-1-one
CID 589817

Frequently Asked Questions

What is the IUPAC name of (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea?
The IUPAC name of (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea (CID 169356155) is (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea.
What is the SMILES notation for (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea?
The canonical SMILES for (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea is NC(=S)Nc1cccc2c1CCCCC2=O.
What is the InChIKey of (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea?
The InChIKey is DXJDNGARXGYKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c13-12(16)14-10-6-3-5-9-8(10)4-1-2-7-11(9)15/h3,5-6H,1-2,4,7H2,(H3,13,14,16).
What are the key properties of (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea?
(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea has a molecular weight of 234.32 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea is sourced from PubChem (CID 169356155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).