1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea

C10H16N2S — CID 89386206

IUPAC1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea
SMILESCCNC(=S)NCC1=CC=CCC1
InChIInChI=1S/C10H16N2S/c1-2-11-10(13)12-8-9-6-4-3-5-7-9/h3-4,6H,2,5,7-8H2,1H3,(H2,11,12,13)
InChIKeyMDUCKBMUEQYPTQ-UHFFFAOYSA-N
MW196.32 g/mol
LogP1.75
Rot. Bonds3

About 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea

1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea (PubChem CID 89386206) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea
PubChem CID89386206
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea
SMILESCCNC(=S)NCC1=CC=CCC1
InChIInChI=1S/C10H16N2S/c1-2-11-10(13)12-8-9-6-4-3-5-7-9/h3-4,6H,2,5,7-8H2,1H3,(H2,11,12,13)
InChIKeyMDUCKBMUEQYPTQ-UHFFFAOYSA-N
XLogP1.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 51.75
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-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea?
The IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea (CID 89386206) is 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea.
What is the SMILES notation for 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea?
The canonical SMILES for 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea is CCNC(=S)NCC1=CC=CCC1.
What is the InChIKey of 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea?
The InChIKey is MDUCKBMUEQYPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-2-11-10(13)12-8-9-6-4-3-5-7-9/h3-4,6H,2,5,7-8H2,1H3,(H2,11,12,13).
What are the key properties of 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea?
1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea has a molecular weight of 196.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea is sourced from PubChem (CID 89386206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).