1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea

C14H22N4S — CID 130834689

IUPAC1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea
SMILESCC1CC(NC(=S)NN)CCN1Cc1ccccc1
InChIInChI=1S/C14H22N4S/c1-11-9-13(16-14(19)17-15)7-8-18(11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10,15H2,1H3,(H2,16,17,19)
InChIKeyITTIAQIEKOVCGX-UHFFFAOYSA-N
MW278.42 g/mol
LogP1.38
Rot. Bonds3

About 1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea

1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea (PubChem CID 130834689) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea
PubChem CID130834689
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea
SMILESCC1CC(NC(=S)NN)CCN1Cc1ccccc1
InChIInChI=1S/C14H22N4S/c1-11-9-13(16-14(19)17-15)7-8-18(11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10,15H2,1H3,(H2,16,17,19)
InChIKeyITTIAQIEKOVCGX-UHFFFAOYSA-N
XLogP1.38
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]acetamide
CID 124692107
N,1-dibenzyl-2-methylpiperidin-4-amine
CID 119029011
N-(1-benzyl-2-methylpiperidin-4-yl)-2-hydroxy-2-phenylacetamide
CID 71860677
N-(1-benzyl-2-methylpiperidin-4-yl)-2-cyanoacetamide
CID 165351593
N-(1-benzyl-2-methylpiperidin-4-yl)-3-bromoprop-2-ynamide
CID 131167223
(1-benzyl-2-methylpiperidin-4-yl)cyanamide
CID 130964411
N-(1-benzyl-2-methylpiperidin-4-yl)-4-methyl-3-oxopiperazine-1-carboxamide
CID 122137724
3-(2-aminophenyl)-N-(1-benzyl-2-methylpiperidin-4-yl)propanamide;dihydrochloride
CID 120612982
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111861088
N-(1-benzyl-2-methylpiperidin-4-yl)-2-cyclopent-2-en-1-ylacetamide
CID 166228361
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-oxopiperidin-3-yl)urea
CID 71923796

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea?
The IUPAC name of 1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea (CID 130834689) is 1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea is CC1CC(NC(=S)NN)CCN1Cc1ccccc1.
What is the InChIKey of 1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea?
The InChIKey is ITTIAQIEKOVCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-11-9-13(16-14(19)17-15)7-8-18(11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10,15H2,1H3,(H2,16,17,19).
What are the key properties of 1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea?
1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea has a molecular weight of 278.42 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 130834689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).