1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea

C22H26ClN3O2S — CID 4614049

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)C2CCN(C)CC2)cc1Cl
InChIInChI=1S/C22H26ClN3O2S/c1-15-3-5-17(12-19(15)23)24-22(29)26(18-7-9-25(2)10-8-18)13-16-4-6-20-21(11-16)28-14-27-20/h3-6,11-12,18H,7-10,13-14H2,1-2H3,(H,24,29)
InChIKeyKBKVRVSPMDABNI-UHFFFAOYSA-N
MW431.99 g/mol
LogP4.67
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 4614049) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID4614049
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)C2CCN(C)CC2)cc1Cl
InChIInChI=1S/C22H26ClN3O2S/c1-15-3-5-17(12-19(15)23)24-22(29)26(18-7-9-25(2)10-8-18)13-16-4-6-20-21(11-16)28-14-27-20/h3-6,11-12,18H,7-10,13-14H2,1-2H3,(H,24,29)
InChIKeyKBKVRVSPMDABNI-UHFFFAOYSA-N
XLogP4.67
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-cyclohexyl-1-ethylthiourea
CID 7972663
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113163297
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate
CID 4212341
3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 5111805
3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4105353
1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
CID 100749129
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027478
3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 23822957
6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide
CID 109157436
3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769759

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea (CID 4614049) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea is Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)C2CCN(C)CC2)cc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is KBKVRVSPMDABNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-15-3-5-17(12-19(15)23)24-22(29)26(18-7-9-25(2)10-8-18)13-16-4-6-20-21(11-16)28-14-27-20/h3-6,11-12,18H,7-10,13-14H2,1-2H3,(H,24,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 431.99 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 4614049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).