1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea

C21H26N4OS — CID 174366758

IUPAC1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
SMILESCN1CCC(C(=O)c2cccc(NC(=S)N(CN)c3ccccc3)c2)CC1
InChIInChI=1S/C21H26N4OS/c1-24-12-10-16(11-13-24)20(26)17-6-5-7-18(14-17)23-21(27)25(15-22)19-8-3-2-4-9-19/h2-9,14,16H,10-13,15,22H2,1H3,(H,23,27)
InChIKeyVZXSPGLZUIIJDJ-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.33
Rot. Bonds5

About 1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea

1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea (PubChem CID 174366758) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea.

Molecular Properties

Compound Name1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
PubChem CID174366758
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
SMILESCN1CCC(C(=O)c2cccc(NC(=S)N(CN)c3ccccc3)c2)CC1
InChIInChI=1S/C21H26N4OS/c1-24-12-10-16(11-13-24)20(26)17-6-5-7-18(14-17)23-21(27)25(15-22)19-8-3-2-4-9-19/h2-9,14,16H,10-13,15,22H2,1H3,(H,23,27)
InChIKeyVZXSPGLZUIIJDJ-UHFFFAOYSA-N
XLogP3.33
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 86759511
(2S)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide;(2R)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide
CID 160998989
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(3-phenylbutyl)urea
CID 69353611
1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57083305
1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57121630
[3-(butoxyamino)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 87797066
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea
CID 87796707
1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57019930
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate
CID 87797044
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea
CID 57256893
cyclopentyl-[3-(methylamino)phenyl]methanone
CID 116917362
1-(furan-2-yl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea
CID 57003048

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea?
The IUPAC name of 1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea (CID 174366758) is 1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea.
What is the SMILES notation for 1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea?
The canonical SMILES for 1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea is CN1CCC(C(=O)c2cccc(NC(=S)N(CN)c3ccccc3)c2)CC1.
What is the InChIKey of 1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea?
The InChIKey is VZXSPGLZUIIJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-24-12-10-16(11-13-24)20(26)17-6-5-7-18(14-17)23-21(27)25(15-22)19-8-3-2-4-9-19/h2-9,14,16H,10-13,15,22H2,1H3,(H,23,27).
What are the key properties of 1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea?
1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea has a molecular weight of 382.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea is sourced from PubChem (CID 174366758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).