1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea

C9H12N2S — CID 7315541

IUPAC1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea
SMILESC=C1C=CC(NC(=S)NC)=CC1
InChIInChI=1S/C9H12N2S/c1-7-3-5-8(6-4-7)11-9(12)10-2/h3,5-6H,1,4H2,2H3,(H2,10,11,12)
InChIKeyCDZHLESVJGISOV-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.48
Rot. Bonds1

About 1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea

1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea (PubChem CID 7315541) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea
PubChem CID7315541
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea
SMILESC=C1C=CC(NC(=S)NC)=CC1
InChIInChI=1S/C9H12N2S/c1-7-3-5-8(6-4-7)11-9(12)10-2/h3,5-6H,1,4H2,2H3,(H2,10,11,12)
InChIKeyCDZHLESVJGISOV-UHFFFAOYSA-N
XLogP1.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea?
The IUPAC name of 1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea (CID 7315541) is 1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea?
The canonical SMILES for 1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea is C=C1C=CC(NC(=S)NC)=CC1.
What is the InChIKey of 1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea?
The InChIKey is CDZHLESVJGISOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-7-3-5-8(6-4-7)11-9(12)10-2/h3,5-6H,1,4H2,2H3,(H2,10,11,12).
What are the key properties of 1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea?
1-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea has a molecular weight of 180.28 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-methyl-3-(4-methylidenecyclohexa-1,5-dien-1-yl)thiourea is sourced from PubChem (CID 7315541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).