1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea

C17H28N3S+ — CID 4196077

IUPAC1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
SMILESCc1ccc(NC(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1
InChIInChI=1S/C17H27N3S/c1-12-6-8-13(9-7-12)18-15(21)19-14-10-16(2,3)20-17(4,5)11-14/h6-9,14,20H,10-11H2,1-5H3,(H2,18,19,21)/p+1
InChIKeyBYVLBFYKCXKNGS-UHFFFAOYSA-O
MW306.50 g/mol
LogP2.56
Rot. Bonds2

About 1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea

1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea (PubChem CID 4196077) has the molecular formula C17H28N3S+ and a molecular weight of 306.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
PubChem CID4196077
Molecular FormulaC17H28N3S+
Molecular Weight306.50 g/mol
Exact Mass306.20
IUPAC Name1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
SMILESCc1ccc(NC(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1
InChIInChI=1S/C17H27N3S/c1-12-6-8-13(9-7-12)18-15(21)19-14-10-16(2,3)20-17(4,5)11-14/h6-9,14,20H,10-11H2,1-5H3,(H2,18,19,21)/p+1
InChIKeyBYVLBFYKCXKNGS-UHFFFAOYSA-O
XLogP2.56
TPSA40.67 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 52.56
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-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
CID 7317468
N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide
CID 2538448
1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)urea
CID 7304408
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 2483623
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-cyclopropyl-3-(3-iodo-4-methylphenyl)thiourea
CID 8679311
1-[(1S)-1-cyclohexylethyl]-3-(4-methylphenyl)thiourea
CID 162350823
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
1-(3-aminocyclobutyl)-3-(4-methylphenyl)urea
CID 43596708
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea (CID 4196077) is 1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea is Cc1ccc(NC(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The InChIKey is BYVLBFYKCXKNGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27N3S/c1-12-6-8-13(9-7-12)18-15(21)19-14-10-16(2,3)20-17(4,5)11-14/h6-9,14,20H,10-11H2,1-5H3,(H2,18,19,21)/p+1.
What are the key properties of 1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea has a molecular weight of 306.50 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea is sourced from PubChem (CID 4196077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).