(2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea

C12H18N2S — CID 142975637

IUPAC(2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea
SMILESCC1=C(NC(N)=S)C=C(C(C)C)CC=C1
InChIInChI=1S/C12H18N2S/c1-8(2)10-6-4-5-9(3)11(7-10)14-12(13)15/h4-5,7-8H,6H2,1-3H3,(H3,13,14,15)
InChIKeySHVWDDLUARLIOL-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.64
Rot. Bonds2

About (2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea

(2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea (PubChem CID 142975637) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is (2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea.

Molecular Properties

Compound Name(2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea
PubChem CID142975637
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name(2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea
SMILESCC1=C(NC(N)=S)C=C(C(C)C)CC=C1
InChIInChI=1S/C12H18N2S/c1-8(2)10-6-4-5-9(3)11(7-10)14-12(13)15/h4-5,7-8H,6H2,1-3H3,(H3,13,14,15)
InChIKeySHVWDDLUARLIOL-UHFFFAOYSA-N
XLogP2.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.64
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 (2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea?
The IUPAC name of (2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea (CID 142975637) is (2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea.
What is the SMILES notation for (2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea?
The canonical SMILES for (2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea is CC1=C(NC(N)=S)C=C(C(C)C)CC=C1.
What is the InChIKey of (2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea?
The InChIKey is SHVWDDLUARLIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-8(2)10-6-4-5-9(3)11(7-10)14-12(13)15/h4-5,7-8H,6H2,1-3H3,(H3,13,14,15).
What are the key properties of (2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea?
(2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea has a molecular weight of 222.36 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea is sourced from PubChem (CID 142975637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).