3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea

C19H24ClN3O2S — CID 5111805

IUPAC3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1cc(NC(=S)N(Cc2ccco2)C2CCN(C)CC2)ccc1Cl
InChIInChI=1S/C19H24ClN3O2S/c1-22-9-7-15(8-10-22)23(13-16-4-3-11-25-16)19(26)21-14-5-6-17(20)18(12-14)24-2/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,21,26)
InChIKeyODZYZBRWKXCODY-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.23
Rot. Bonds5

About 3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea

3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 5111805) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID5111805
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1cc(NC(=S)N(Cc2ccco2)C2CCN(C)CC2)ccc1Cl
InChIInChI=1S/C19H24ClN3O2S/c1-22-9-7-15(8-10-22)23(13-16-4-3-11-25-16)19(26)21-14-5-6-17(20)18(12-14)24-2/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,21,26)
InChIKeyODZYZBRWKXCODY-UHFFFAOYSA-N
XLogP4.23
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.23
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

1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 3711054
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea
CID 3284754
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 8683027
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 4175459
1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea
CID 3540199
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 4614049
3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 3469414
N-(furan-2-ylmethyl)-4-methoxy-N-(1-methylpiperidin-4-yl)-3-phenylbenzamide
CID 86873695
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 8683014
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea (CID 5111805) is 3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea is COc1cc(NC(=S)N(Cc2ccco2)C2CCN(C)CC2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is ODZYZBRWKXCODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-22-9-7-15(8-10-22)23(13-16-4-3-11-25-16)19(26)21-14-5-6-17(20)18(12-14)24-2/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,21,26).
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea?
3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 393.94 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 5111805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).