1-(3-chlorophenyl)-3-ethylthiourea

C9H11ClN2S — CID 872568

IUPAC1-(3-chlorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H11ClN2S/c1-2-11-9(13)12-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H2,11,12,13)
InChIKeyLLYHIRZDLYSGHC-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.65
Rot. Bonds2

About 1-(3-chlorophenyl)-3-ethylthiourea

1-(3-chlorophenyl)-3-ethylthiourea (PubChem CID 872568) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-ethylthiourea
PubChem CID872568
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name1-(3-chlorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H11ClN2S/c1-2-11-9(13)12-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H2,11,12,13)
InChIKeyLLYHIRZDLYSGHC-UHFFFAOYSA-N
XLogP2.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-(3-aminophenyl)-3-ethylthiourea
CID 122416783
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 881612
[3-(ethylcarbamothioylamino)phenyl]boronic acid
CID 46738731
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea
CID 4745732

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-ethylthiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-ethylthiourea (CID 872568) is 1-(3-chlorophenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-ethylthiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-ethylthiourea is CCNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-ethylthiourea?
The InChIKey is LLYHIRZDLYSGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-2-11-9(13)12-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H2,11,12,13).
What are the key properties of 1-(3-chlorophenyl)-3-ethylthiourea?
1-(3-chlorophenyl)-3-ethylthiourea has a molecular weight of 214.72 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-ethylthiourea is sourced from PubChem (CID 872568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).