1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea

C20H22N4O3S — CID 57256893

IUPAC1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea
SMILESCN1CCC(C(=O)c2cccc(N(C(N)=S)c3ccccc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H22N4O3S/c1-22-11-9-14(10-12-22)19(25)15-5-4-6-16(13-15)23(20(21)28)17-7-2-3-8-18(17)24(26)27/h2-8,13-14H,9-12H2,1H3,(H2,21,28)
InChIKeyPULAIHSRRVCXFV-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.50
Rot. Bonds5

About 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea

1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea (PubChem CID 57256893) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea
PubChem CID57256893
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea
SMILESCN1CCC(C(=O)c2cccc(N(C(N)=S)c3ccccc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H22N4O3S/c1-22-11-9-14(10-12-22)19(25)15-5-4-6-16(13-15)23(20(21)28)17-7-2-3-8-18(17)24(26)27/h2-8,13-14H,9-12H2,1H3,(H2,21,28)
InChIKeyPULAIHSRRVCXFV-UHFFFAOYSA-N
XLogP3.50
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
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-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea
CID 23499312
1-(furan-2-yl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea
CID 57003048
1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
CID 174366758
1-methyl-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 86759511
1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea
CID 140504556
(3-aminophenyl)-(1-methylpyrrolidin-3-yl)methanone
CID 75412242
N-methyl-2-(N-methyl-2-nitroanilino)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 71994872
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea (CID 57256893) is 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea is CN1CCC(C(=O)c2cccc(N(C(N)=S)c3ccccc3[N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea?
The InChIKey is PULAIHSRRVCXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-22-11-9-14(10-12-22)19(25)15-5-4-6-16(13-15)23(20(21)28)17-7-2-3-8-18(17)24(26)27/h2-8,13-14H,9-12H2,1H3,(H2,21,28).
What are the key properties of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea?
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea has a molecular weight of 398.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea is sourced from PubChem (CID 57256893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).