(6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea

C10H16N2S — CID 129278509

IUPAC(6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea
SMILESCCC1C=CC=CC1(C)NC(N)=S
InChIInChI=1S/C10H16N2S/c1-3-8-6-4-5-7-10(8,2)12-9(11)13/h4-8H,3H2,1-2H3,(H3,11,12,13)
InChIKeyAHTFBLZOOSVUNW-UHFFFAOYSA-N
MW196.32 g/mol
LogP1.73
Rot. Bonds2

About (6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea

(6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea (PubChem CID 129278509) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is (6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea.

Molecular Properties

Compound Name(6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea
PubChem CID129278509
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name(6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea
SMILESCCC1C=CC=CC1(C)NC(N)=S
InChIInChI=1S/C10H16N2S/c1-3-8-6-4-5-7-10(8,2)12-9(11)13/h4-8H,3H2,1-2H3,(H3,11,12,13)
InChIKeyAHTFBLZOOSVUNW-UHFFFAOYSA-N
XLogP1.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 51.73
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 (6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea?
The IUPAC name of (6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea (CID 129278509) is (6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea.
What is the SMILES notation for (6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea?
The canonical SMILES for (6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea is CCC1C=CC=CC1(C)NC(N)=S.
What is the InChIKey of (6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea?
The InChIKey is AHTFBLZOOSVUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-3-8-6-4-5-7-10(8,2)12-9(11)13/h4-8H,3H2,1-2H3,(H3,11,12,13).
What are the key properties of (6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea?
(6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea has a molecular weight of 196.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-1-methylcyclohexa-2,4-dien-1-yl)thiourea is sourced from PubChem (CID 129278509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).