1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea

C14H22N3S+ — CID 7386005

IUPAC1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea
SMILESCN(C(=S)Nc1ccccc1)C1CC[NH+](C)CC1
InChIInChI=1S/C14H21N3S/c1-16-10-8-13(9-11-16)17(2)14(18)15-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,18)/p+1
InChIKeyXRNZIRRXTKGARY-UHFFFAOYSA-O
MW264.42 g/mol
LogP0.99
Rot. Bonds2

About 1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea

1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea (PubChem CID 7386005) has the molecular formula C14H22N3S+ and a molecular weight of 264.42 g/mol. Its IUPAC name is 1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea
PubChem CID7386005
Molecular FormulaC14H22N3S+
Molecular Weight264.42 g/mol
Exact Mass264.15
IUPAC Name1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea
SMILESCN(C(=S)Nc1ccccc1)C1CC[NH+](C)CC1
InChIInChI=1S/C14H21N3S/c1-16-10-8-13(9-11-16)17(2)14(18)15-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,18)/p+1
InChIKeyXRNZIRRXTKGARY-UHFFFAOYSA-O
XLogP0.99
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea
CID 5184409
1-cyclohexyl-3-(4-methoxyphenyl)-1-methylthiourea
CID 7939510
1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea
CID 115878721
1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea
CID 99735037
N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-4-phenylbenzamide
CID 2312425
4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide
CID 3381998
1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 7109259
1-(dimethylamino)-1,3-diphenylthiourea
CID 174700414
1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea
CID 116507885
N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide
CID 2438865
(4aS,9bR)-2,8-dimethyl-N-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 11860583
1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea
CID 13332077

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea?
The IUPAC name of 1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea (CID 7386005) is 1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea.
What is the SMILES notation for 1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea?
The canonical SMILES for 1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea is CN(C(=S)Nc1ccccc1)C1CC[NH+](C)CC1.
What is the InChIKey of 1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea?
The InChIKey is XRNZIRRXTKGARY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3S/c1-16-10-8-13(9-11-16)17(2)14(18)15-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,18)/p+1.
What are the key properties of 1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea?
1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea has a molecular weight of 264.42 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea is sourced from PubChem (CID 7386005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).