3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea

C15H24N3OS+ — CID 5184409

IUPAC3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea
SMILESCOc1cccc(NC(=S)N(C)C2CC[NH+](C)CC2)c1
InChIInChI=1S/C15H23N3OS/c1-17-9-7-13(8-10-17)18(2)15(20)16-12-5-4-6-14(11-12)19-3/h4-6,11,13H,7-10H2,1-3H3,(H,16,20)/p+1
InChIKeyVGHKVMQDYFMURM-UHFFFAOYSA-O
MW294.44 g/mol
LogP1.00
Rot. Bonds3

About 3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea

3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea (PubChem CID 5184409) has the molecular formula C15H24N3OS+ and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea
PubChem CID5184409
Molecular FormulaC15H24N3OS+
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea
SMILESCOc1cccc(NC(=S)N(C)C2CC[NH+](C)CC2)c1
InChIInChI=1S/C15H23N3OS/c1-17-9-7-13(8-10-17)18(2)15(20)16-12-5-4-6-14(11-12)19-3/h4-6,11,13H,7-10H2,1-3H3,(H,16,20)/p+1
InChIKeyVGHKVMQDYFMURM-UHFFFAOYSA-O
XLogP1.00
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750
1-(azetidin-3-yl)-3-(3-methoxyphenyl)-1-methylurea
CID 66187335
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)-1-methylurea
CID 99635550
1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
CID 8600127
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
2-[[amino-(3-methoxyanilino)methylidene]amino]-N-cyclohexyl-N-methylacetamide
CID 119142445
1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea
CID 118793325
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 4991293
2-(cyclopentylamino)-N-(3-methoxyphenyl)-2-sulfanylideneacetamide
CID 3432292

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea?
The IUPAC name of 3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea (CID 5184409) is 3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea?
The canonical SMILES for 3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea is COc1cccc(NC(=S)N(C)C2CC[NH+](C)CC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea?
The InChIKey is VGHKVMQDYFMURM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3OS/c1-17-9-7-13(8-10-17)18(2)15(20)16-12-5-4-6-14(11-12)19-3/h4-6,11,13H,7-10H2,1-3H3,(H,16,20)/p+1.
What are the key properties of 3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea?
3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea has a molecular weight of 294.44 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea is sourced from PubChem (CID 5184409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).