3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea

C15H23Cl2N3S — CID 3559038

IUPAC3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea
SMILESCCN(CC)CCN(CC)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H23Cl2N3S/c1-4-19(5-2)9-10-20(6-3)15(21)18-12-7-8-13(16)14(17)11-12/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,21)
InChIKeyZZPZLBHHZCCBCL-UHFFFAOYSA-N
MW348.34 g/mol
LogP4.35
Rot. Bonds7

About 3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea

3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea (PubChem CID 3559038) has the molecular formula C15H23Cl2N3S and a molecular weight of 348.34 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea
PubChem CID3559038
Molecular FormulaC15H23Cl2N3S
Molecular Weight348.34 g/mol
Exact Mass347.10
IUPAC Name3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea
SMILESCCN(CC)CCN(CC)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H23Cl2N3S/c1-4-19(5-2)9-10-20(6-3)15(21)18-12-7-8-13(16)14(17)11-12/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,21)
InChIKeyZZPZLBHHZCCBCL-UHFFFAOYSA-N
XLogP4.35
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea
CID 2818823
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
N-[3-chloro-4-[[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]phenyl]acetamide
CID 56583675
3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
CID 8600203
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(3,4-dichlorophenyl)acetamide
CID 113160562
3-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(3,4-dichlorophenyl)propanamide
CID 113117622
1-benzyl-3-(3,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 22781843
5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-(dimethylamino)benzamide
CID 3391950
1-(2-amino-2-hydroxyiminoethyl)-3-(3,4-dichlorophenyl)-1-ethylurea
CID 76929020
2-[cyclopropylmethyl(ethyl)amino]-N-(3,4-dichlorophenyl)acetamide
CID 86946251

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea (CID 3559038) is 3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea is CCN(CC)CCN(CC)C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea?
The InChIKey is ZZPZLBHHZCCBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N3S/c1-4-19(5-2)9-10-20(6-3)15(21)18-12-7-8-13(16)14(17)11-12/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,21).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea?
3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea has a molecular weight of 348.34 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea is sourced from PubChem (CID 3559038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).