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

C9H14N2S — CID 141395156

IUPAC(1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea
SMILESCC1=CCC(C)(NC(N)=S)C=C1
InChIInChI=1S/C9H14N2S/c1-7-3-5-9(2,6-4-7)11-8(10)12/h3-5H,6H2,1-2H3,(H3,10,11,12)
InChIKeyHFMIKAGFHRCRPZ-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.48
Rot. Bonds1

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

(1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea (PubChem CID 141395156) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is (1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea.

Molecular Properties

Compound Name(1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea
PubChem CID141395156
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name(1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea
SMILESCC1=CCC(C)(NC(N)=S)C=C1
InChIInChI=1S/C9H14N2S/c1-7-3-5-9(2,6-4-7)11-8(10)12/h3-5H,6H2,1-2H3,(H3,10,11,12)
InChIKeyHFMIKAGFHRCRPZ-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
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

(3-Methylidenecyclohexa-1,5-dien-1-yl)thiourea
CID 57160471
(5-Chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea
CID 87775527
(6-Ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea
CID 129278509
(1,6-Dimethylcyclohexa-2,4-dien-1-yl)thiourea
CID 140971295
(1,5-Dimethylcyclohexa-2,4-dien-1-yl)thiourea
CID 141361360
(1-Ethylcyclohexa-2,4-dien-1-yl)thiourea
CID 149833797
[1-(Carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea
CID 173132891
[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea
CID 174801285
[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea
CID 174808647

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea?
The IUPAC name of (1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea (CID 141395156) is (1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea.
What is the SMILES notation for (1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea?
The canonical SMILES for (1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea is CC1=CCC(C)(NC(N)=S)C=C1.
What is the InChIKey of (1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea?
The InChIKey is HFMIKAGFHRCRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-7-3-5-9(2,6-4-7)11-8(10)12/h3-5H,6H2,1-2H3,(H3,10,11,12).
What are the key properties of (1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea?
(1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea has a molecular weight of 182.29 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea is sourced from PubChem (CID 141395156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).