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

C23H30N4OS — CID 100742853

IUPAC1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCN(CCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H30N4OS/c1-26(21-9-4-2-5-10-21)16-8-15-24-23(29)25-20-13-11-19(12-14-20)22(28)27-17-6-3-7-18-27/h2,4-5,9-14H,3,6-8,15-18H2,1H3,(H2,24,25,29)
InChIKeyLIFNWUSMTJCWEB-UHFFFAOYSA-N
MW410.59 g/mol
LogP4.13
Rot. Bonds7

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

1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 100742853) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID100742853
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCN(CCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H30N4OS/c1-26(21-9-4-2-5-10-21)16-8-15-24-23(29)25-20-13-11-19(12-14-20)22(28)27-17-6-3-7-18-27/h2,4-5,9-14H,3,6-8,15-18H2,1H3,(H2,24,25,29)
InChIKeyLIFNWUSMTJCWEB-UHFFFAOYSA-N
XLogP4.13
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100738747
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
N-[3-(N-methylanilino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 17422605
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 86988223
4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54838199
1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215612
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
N,N-diethyl-4-[3-(N-methylanilino)propylcarbamoylamino]benzamide
CID 52594655
1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
CID 17283707
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 56516489
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100622585
N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 100742853) is 1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is CN(CCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is LIFNWUSMTJCWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-26(21-9-4-2-5-10-21)16-8-15-24-23(29)25-20-13-11-19(12-14-20)22(28)27-17-6-3-7-18-27/h2,4-5,9-14H,3,6-8,15-18H2,1H3,(H2,24,25,29).
What are the key properties of 1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 410.59 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 100742853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).