(5-methylcyclohepta-1,3,6-trien-1-yl)thiourea

C9H12N2S — CID 146989899

IUPAC(5-methylcyclohepta-1,3,6-trien-1-yl)thiourea
SMILESCC1C=CC=C(NC(N)=S)C=C1
InChIInChI=1S/C9H12N2S/c1-7-3-2-4-8(6-5-7)11-9(10)12/h2-7H,1H3,(H3,10,11,12)
InChIKeyAPZFSYKGNDLUBV-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.47
Rot. Bonds1

About (5-methylcyclohepta-1,3,6-trien-1-yl)thiourea

(5-methylcyclohepta-1,3,6-trien-1-yl)thiourea (PubChem CID 146989899) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is (5-methylcyclohepta-1,3,6-trien-1-yl)thiourea.

Molecular Properties

Compound Name(5-methylcyclohepta-1,3,6-trien-1-yl)thiourea
PubChem CID146989899
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name(5-methylcyclohepta-1,3,6-trien-1-yl)thiourea
SMILESCC1C=CC=C(NC(N)=S)C=C1
InChIInChI=1S/C9H12N2S/c1-7-3-2-4-8(6-5-7)11-9(10)12/h2-7H,1H3,(H3,10,11,12)
InChIKeyAPZFSYKGNDLUBV-UHFFFAOYSA-N
XLogP1.47
TPSA38.05 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 ≤ 51.47
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 (5-methylcyclohepta-1,3,6-trien-1-yl)thiourea?
The IUPAC name of (5-methylcyclohepta-1,3,6-trien-1-yl)thiourea (CID 146989899) is (5-methylcyclohepta-1,3,6-trien-1-yl)thiourea.
What is the SMILES notation for (5-methylcyclohepta-1,3,6-trien-1-yl)thiourea?
The canonical SMILES for (5-methylcyclohepta-1,3,6-trien-1-yl)thiourea is CC1C=CC=C(NC(N)=S)C=C1.
What is the InChIKey of (5-methylcyclohepta-1,3,6-trien-1-yl)thiourea?
The InChIKey is APZFSYKGNDLUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-7-3-2-4-8(6-5-7)11-9(10)12/h2-7H,1H3,(H3,10,11,12).
What are the key properties of (5-methylcyclohepta-1,3,6-trien-1-yl)thiourea?
(5-methylcyclohepta-1,3,6-trien-1-yl)thiourea has a molecular weight of 180.28 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylcyclohepta-1,3,6-trien-1-yl)thiourea is sourced from PubChem (CID 146989899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).