1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea

C23H37N3O2S — CID 10454784

IUPAC1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCC2CCN(CC3CCCCC3)CC2)cc1OC
InChIInChI=1S/C23H37N3O2S/c1-27-21-9-8-20(16-22(21)28-2)25-23(29)24-13-10-18-11-14-26(15-12-18)17-19-6-4-3-5-7-19/h8-9,16,18-19H,3-7,10-15,17H2,1-2H3,(H2,24,25,29)
InChIKeyLGJLDKOPFKVCJN-UHFFFAOYSA-N
MW419.64 g/mol
LogP4.67
Rot. Bonds8

About 1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea

1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 10454784) has the molecular formula C23H37N3O2S and a molecular weight of 419.64 g/mol. Its IUPAC name is 1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID10454784
Molecular FormulaC23H37N3O2S
Molecular Weight419.64 g/mol
Exact Mass419.26
IUPAC Name1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCC2CCN(CC3CCCCC3)CC2)cc1OC
InChIInChI=1S/C23H37N3O2S/c1-27-21-9-8-20(16-22(21)28-2)25-23(29)24-13-10-18-11-14-26(15-12-18)17-19-6-4-3-5-7-19/h8-9,16,18-19H,3-7,10-15,17H2,1-2H3,(H2,24,25,29)
InChIKeyLGJLDKOPFKVCJN-UHFFFAOYSA-N
XLogP4.67
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 805407
N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 970603
N-(4-methoxyphenyl)-N'-[2-(4-methyl-1-piperidinyl)ethyl]thiourea
CID 973113
4-(3-Methoxy-phenyl)-piperazine-1-carbothioic acid (2-ethyl-phenyl)-amide
CID 1429148
N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 1448240
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylthiourea
CID 2731591
N-(3,4-dimethoxyphenyl)-2-methyl-1-indolinecarbothioamide
CID 2957378
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide
CID 4095867
4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 8624377

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea (CID 10454784) is 1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCCC2CCN(CC3CCCCC3)CC2)cc1OC.
What is the InChIKey of 1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is LGJLDKOPFKVCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2S/c1-27-21-9-8-20(16-22(21)28-2)25-23(29)24-13-10-18-11-14-26(15-12-18)17-19-6-4-3-5-7-19/h8-9,16,18-19H,3-7,10-15,17H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 419.64 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 10454784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).