(1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea

C9H14N2S — CID 140971295

IUPAC(1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea
SMILESCC1C=CC=CC1(C)NC(N)=S
InChIInChI=1S/C9H14N2S/c1-7-5-3-4-6-9(7,2)11-8(10)12/h3-7H,1-2H3,(H3,10,11,12)
InChIKeyNEIOYYRDWWLXBH-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.34
Rot. Bonds1

About (1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea

(1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea (PubChem CID 140971295) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is (1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea.

Molecular Properties

Compound Name(1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea
PubChem CID140971295
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name(1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea
SMILESCC1C=CC=CC1(C)NC(N)=S
InChIInChI=1S/C9H14N2S/c1-7-5-3-4-6-9(7,2)11-8(10)12/h3-7H,1-2H3,(H3,10,11,12)
InChIKeyNEIOYYRDWWLXBH-UHFFFAOYSA-N
XLogP1.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1,6-dimethylcyclohexa-2,4-dien-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

Frequently Asked Questions

What is the IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea?
The IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea (CID 140971295) is (1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea.
What is the SMILES notation for (1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea?
The canonical SMILES for (1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea is CC1C=CC=CC1(C)NC(N)=S.
What is the InChIKey of (1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea?
The InChIKey is NEIOYYRDWWLXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-7-5-3-4-6-9(7,2)11-8(10)12/h3-7H,1-2H3,(H3,10,11,12).
What are the key properties of (1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea?
(1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea has a molecular weight of 182.29 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethylcyclohexa-2,4-dien-1-yl)thiourea is sourced from PubChem (CID 140971295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).