3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea

C11H16ClN3S — CID 134095480

IUPAC3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea
SMILESCCNN(CC)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN3S/c1-3-13-15(4-2)11(16)14-10-7-5-9(12)6-8-10/h5-8,13H,3-4H2,1-2H3,(H,14,16)
InChIKeyXCAYBXAJRLWQTL-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.88
Rot. Bonds4

About 3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea

3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea (PubChem CID 134095480) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea
PubChem CID134095480
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC Name3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea
SMILESCCNN(CC)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN3S/c1-3-13-15(4-2)11(16)14-10-7-5-9(12)6-8-10/h5-8,13H,3-4H2,1-2H3,(H,14,16)
InChIKeyXCAYBXAJRLWQTL-UHFFFAOYSA-N
XLogP2.88
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
CID 2386179
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea
CID 4558258
3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
CID 8669365
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
1-[(4-chlorophenyl)methylamino]-1-ethylthiourea
CID 130364532
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea
CID 2818823
2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
CID 8742338
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
CID 8769838
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea (CID 134095480) is 3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea is CCNN(CC)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea?
The InChIKey is XCAYBXAJRLWQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c1-3-13-15(4-2)11(16)14-10-7-5-9(12)6-8-10/h5-8,13H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea?
3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea has a molecular weight of 257.79 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea is sourced from PubChem (CID 134095480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).