1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea

C21H29N3OS — CID 100753484

IUPAC1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCCN(CCNC(=S)Nc1ccc(OC(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H29N3OS/c1-5-24(19-10-6-17(4)7-11-19)15-14-22-21(26)23-18-8-12-20(13-9-18)25-16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H2,22,23,26)
InChIKeyAOPWNYFJZUHDDU-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.60
Rot. Bonds8

About 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea

1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 100753484) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID100753484
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCCN(CCNC(=S)Nc1ccc(OC(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H29N3OS/c1-5-24(19-10-6-17(4)7-11-19)15-14-22-21(26)23-18-8-12-20(13-9-18)25-16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H2,22,23,26)
InChIKeyAOPWNYFJZUHDDU-UHFFFAOYSA-N
XLogP4.60
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_B(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100754053
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
N-[4-(diethylamino)phenyl]-2-(4-methylphenoxy)propanamide
CID 4928472
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea
CID 100738315
1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea
CID 3854982
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100753438
1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753377
1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753736

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 100753484) is 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea is CCN(CCNC(=S)Nc1ccc(OC(C)C)cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is AOPWNYFJZUHDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-5-24(19-10-6-17(4)7-11-19)15-14-22-21(26)23-18-8-12-20(13-9-18)25-16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 371.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100753484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).