(5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea

C9H13ClN2S — CID 87775527

IUPAC(5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea
SMILESCCC1(NC(N)=S)C=CC=C(Cl)C1
InChIInChI=1S/C9H13ClN2S/c1-2-9(12-8(11)13)5-3-4-7(10)6-9/h3-5H,2,6H2,1H3,(H3,11,12,13)
InChIKeyPIAYHEYSXDUNBO-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.05
Rot. Bonds2

About (5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea

(5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea (PubChem CID 87775527) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is (5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea.

Molecular Properties

Compound Name(5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea
PubChem CID87775527
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name(5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea
SMILESCCC1(NC(N)=S)C=CC=C(Cl)C1
InChIInChI=1S/C9H13ClN2S/c1-2-9(12-8(11)13)5-3-4-7(10)6-9/h3-5H,2,6H2,1H3,(H3,11,12,13)
InChIKeyPIAYHEYSXDUNBO-UHFFFAOYSA-N
XLogP2.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.05
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-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea?
The IUPAC name of (5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea (CID 87775527) is (5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea.
What is the SMILES notation for (5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea?
The canonical SMILES for (5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea is CCC1(NC(N)=S)C=CC=C(Cl)C1.
What is the InChIKey of (5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea?
The InChIKey is PIAYHEYSXDUNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-2-9(12-8(11)13)5-3-4-7(10)6-9/h3-5H,2,6H2,1H3,(H3,11,12,13).
What are the key properties of (5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea?
(5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea has a molecular weight of 216.74 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-ethylcyclohexa-2,4-dien-1-yl)thiourea is sourced from PubChem (CID 87775527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).