1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea

C11H18N2S — CID 89295056

IUPAC1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea
SMILESCCCC1C=CC=C(NC(=S)NC)C1
InChIInChI=1S/C11H18N2S/c1-3-5-9-6-4-7-10(8-9)13-11(14)12-2/h4,6-7,9H,3,5,8H2,1-2H3,(H2,12,13,14)
InChIKeyRFVULIQBVZSUND-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.34
Rot. Bonds3

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

1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea (PubChem CID 89295056) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea
PubChem CID89295056
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea
SMILESCCCC1C=CC=C(NC(=S)NC)C1
InChIInChI=1S/C11H18N2S/c1-3-5-9-6-4-7-10(8-9)13-11(14)12-2/h4,6-7,9H,3,5,8H2,1-2H3,(H2,12,13,14)
InChIKeyRFVULIQBVZSUND-UHFFFAOYSA-N
XLogP2.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.34
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-(5-propylcyclohexa-1,3-dien-1-yl)thiourea?
The IUPAC name of 1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea (CID 89295056) is 1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea?
The canonical SMILES for 1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea is CCCC1C=CC=C(NC(=S)NC)C1.
What is the InChIKey of 1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea?
The InChIKey is RFVULIQBVZSUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-3-5-9-6-4-7-10(8-9)13-11(14)12-2/h4,6-7,9H,3,5,8H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea?
1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea has a molecular weight of 210.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea is sourced from PubChem (CID 89295056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).