1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea

C20H25ClN3S+ — CID 2098762

IUPAC1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3S/c1-15-18(21)8-5-9-19(15)23-20(25)22-17-10-12-24(13-11-17)14-16-6-3-2-4-7-16/h2-9,17H,10-14H2,1H3,(H2,22,23,25)/p+1
InChIKeyWGDSAFOTCQLQRE-UHFFFAOYSA-O
MW374.96 g/mol
LogP3.18
Rot. Bonds4

About 1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea

1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea (PubChem CID 2098762) has the molecular formula C20H25ClN3S+ and a molecular weight of 374.96 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
PubChem CID2098762
Molecular FormulaC20H25ClN3S+
Molecular Weight374.96 g/mol
Exact Mass374.15
IUPAC Name1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3S/c1-15-18(21)8-5-9-19(15)23-20(25)22-17-10-12-24(13-11-17)14-16-6-3-2-4-7-16/h2-9,17H,10-14H2,1H3,(H2,22,23,25)/p+1
InChIKeyWGDSAFOTCQLQRE-UHFFFAOYSA-O
XLogP3.18
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.96
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
CID 8657957
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 7477674
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 2402593
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea
CID 8747442
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11920775

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea (CID 2098762) is 1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea is Cc1c(Cl)cccc1NC(=S)NC1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea?
The InChIKey is WGDSAFOTCQLQRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3S/c1-15-18(21)8-5-9-19(15)23-20(25)22-17-10-12-24(13-11-17)14-16-6-3-2-4-7-16/h2-9,17H,10-14H2,1H3,(H2,22,23,25)/p+1.
What are the key properties of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea?
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea has a molecular weight of 374.96 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 2098762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).