1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea

C21H29N3O2S — CID 3711054

IUPAC1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-16(2)23-12-10-18(11-13-23)24(15-20-5-4-14-26-20)21(27)22-17-6-8-19(25-3)9-7-17/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,22,27)
InChIKeyHYLUCWZXGZEEKU-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.36
Rot. Bonds6

About 1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea

1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea (PubChem CID 3711054) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
PubChem CID3711054
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-16(2)23-12-10-18(11-13-23)24(15-20-5-4-14-26-20)21(27)22-17-6-8-19(25-3)9-7-17/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,22,27)
InChIKeyHYLUCWZXGZEEKU-UHFFFAOYSA-N
XLogP4.36
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.36
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-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 4175459
3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 24761473
3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 5111805
1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4275858
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 8683014
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 8683027
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea
CID 3540199
3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-(furan-2-ylmethyl)urea
CID 20908037
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea
CID 3284754
1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8629153

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea (CID 3711054) is 1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea is COc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The InChIKey is HYLUCWZXGZEEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-16(2)23-12-10-18(11-13-23)24(15-20-5-4-14-26-20)21(27)22-17-6-8-19(25-3)9-7-17/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,22,27).
What are the key properties of 1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea has a molecular weight of 387.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea is sourced from PubChem (CID 3711054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).