1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

C25H34N4OS — CID 100738747

IUPAC1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCCN(CCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(C)cc1
InChIInChI=1S/C25H34N4OS/c1-3-28(23-14-8-20(2)9-15-23)19-7-16-26-25(31)27-22-12-10-21(11-13-22)24(30)29-17-5-4-6-18-29/h8-15H,3-7,16-19H2,1-2H3,(H2,26,27,31)
InChIKeyBLHRULMEODFHJZ-UHFFFAOYSA-N
MW438.64 g/mol
LogP4.82
Rot. Bonds8

About 1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 100738747) has the molecular formula C25H34N4OS and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID100738747
Molecular FormulaC25H34N4OS
Molecular Weight438.64 g/mol
Exact Mass438.25
IUPAC Name1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCCN(CCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(C)cc1
InChIInChI=1S/C25H34N4OS/c1-3-28(23-14-8-20(2)9-15-23)19-7-16-26-25(31)27-22-12-10-21(11-13-22)24(30)29-17-5-4-6-18-29/h8-15H,3-7,16-19H2,1-2H3,(H2,26,27,31)
InChIKeyBLHRULMEODFHJZ-UHFFFAOYSA-N
XLogP4.82
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.82
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_A(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100742853
1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea
CID 100738315
2-(4-methylphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 6468250
1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
CID 17283707
N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 86988223
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100605109
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 100738747) is 1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is CCN(CCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is BLHRULMEODFHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4OS/c1-3-28(23-14-8-20(2)9-15-23)19-7-16-26-25(31)27-22-12-10-21(11-13-22)24(30)29-17-5-4-6-18-29/h8-15H,3-7,16-19H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 438.64 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 100738747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).