1-(cyclodecapentaenyl)-3-methylthiourea

C12H14N2S — CID 166736589

IUPAC1-(cyclodecapentaenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccccccccc1
InChIInChI=1S/C12H14N2S/c1-13-12(15)14-11-9-7-5-3-2-4-6-8-10-11/h2-10H,1H3,(H2,13,14,15)/b3-2-,4-2-,5-3-,6-4+,7-5+,8-6+,9-7+,10-8-,11-9+,11-10+
InChIKeyFBTULCUGJWUYOE-WHPVTRNFSA-N
MW218.32 g/mol
LogP2.73
Rot. Bonds1

About 1-(cyclodecapentaenyl)-3-methylthiourea

1-(cyclodecapentaenyl)-3-methylthiourea (PubChem CID 166736589) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-(cyclodecapentaenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(cyclodecapentaenyl)-3-methylthiourea
PubChem CID166736589
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name1-(cyclodecapentaenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccccccccc1
InChIInChI=1S/C12H14N2S/c1-13-12(15)14-11-9-7-5-3-2-4-6-8-10-11/h2-10H,1H3,(H2,13,14,15)/b3-2-,4-2-,5-3-,6-4+,7-5+,8-6+,9-7+,10-8-,11-9+,11-10+
InChIKeyFBTULCUGJWUYOE-WHPVTRNFSA-N
XLogP2.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(methylamino)-3-phenylthiourea
CID 13456646
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate
CID 160992044
ethane;4-(methylcarbamothioylamino)benzoic acid
CID 143850051
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
1-[(2S)-3-methylbutan-2-yl]-3-phenylthiourea
CID 89162476
1-methyl-3-[4-(methylaminomethyl)phenyl]thiourea
CID 134242005
1-(3-methylbutan-2-yl)-3-phenylthiourea
CID 76615108
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227

Frequently Asked Questions

What is the IUPAC name of 1-(cyclodecapentaenyl)-3-methylthiourea?
The IUPAC name of 1-(cyclodecapentaenyl)-3-methylthiourea (CID 166736589) is 1-(cyclodecapentaenyl)-3-methylthiourea.
What is the SMILES notation for 1-(cyclodecapentaenyl)-3-methylthiourea?
The canonical SMILES for 1-(cyclodecapentaenyl)-3-methylthiourea is CNC(=S)Nc1ccccccccc1.
What is the InChIKey of 1-(cyclodecapentaenyl)-3-methylthiourea?
The InChIKey is FBTULCUGJWUYOE-WHPVTRNFSA-N. The full InChI is InChI=1S/C12H14N2S/c1-13-12(15)14-11-9-7-5-3-2-4-6-8-10-11/h2-10H,1H3,(H2,13,14,15)/b3-2-,4-2-,5-3-,6-4+,7-5+,8-6+,9-7+,10-8-,11-9+,11-10+.
What are the key properties of 1-(cyclodecapentaenyl)-3-methylthiourea?
1-(cyclodecapentaenyl)-3-methylthiourea has a molecular weight of 218.32 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclodecapentaenyl)-3-methylthiourea is sourced from PubChem (CID 166736589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).