1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea

C17H23N3S2 — CID 3827341

IUPAC1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea
SMILESCCN(CC)c1ccc(NC(=S)NCCc2cccs2)cc1
InChIInChI=1S/C17H23N3S2/c1-3-20(4-2)15-9-7-14(8-10-15)19-17(21)18-12-11-16-6-5-13-22-16/h5-10,13H,3-4,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyNXXJJZHYMCUADG-UHFFFAOYSA-N
MW333.53 g/mol
LogP4.12
Rot. Bonds7

About 1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea

1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea (PubChem CID 3827341) has the molecular formula C17H23N3S2 and a molecular weight of 333.53 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea
PubChem CID3827341
Molecular FormulaC17H23N3S2
Molecular Weight333.53 g/mol
Exact Mass333.13
IUPAC Name1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea
SMILESCCN(CC)c1ccc(NC(=S)NCCc2cccs2)cc1
InChIInChI=1S/C17H23N3S2/c1-3-20(4-2)15-9-7-14(8-10-15)19-17(21)18-12-11-16-6-5-13-22-16/h5-10,13H,3-4,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyNXXJJZHYMCUADG-UHFFFAOYSA-N
XLogP4.12
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 5019399
1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 9216601
1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea
CID 3336288
1-(4-chlorophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 6457397
1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2105931
1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea
CID 87359790
1-(4-chloro-2-methylphenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 3413685
1-[4-(diethylamino)phenyl]-2-thiophen-2-ylethanone
CID 146006031
1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea
CID 3854982
3-(4-ethylphenyl)-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 8681181
1-(3,4-dimethylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 4665245

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea (CID 3827341) is 1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea is CCN(CC)c1ccc(NC(=S)NCCc2cccs2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea?
The InChIKey is NXXJJZHYMCUADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S2/c1-3-20(4-2)15-9-7-14(8-10-15)19-17(21)18-12-11-16-6-5-13-22-16/h5-10,13H,3-4,11-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea?
1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea has a molecular weight of 333.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 3827341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).