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

C21H29N3OS — CID 4175459

IUPAC1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C21H29N3OS/c1-16(2)23-12-10-19(11-13-23)24(15-20-5-4-14-25-20)21(26)22-18-8-6-17(3)7-9-18/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,22,26)
InChIKeyMZCVIBOVOAIIBI-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.66
Rot. Bonds5

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

1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea (PubChem CID 4175459) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
PubChem CID4175459
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C21H29N3OS/c1-16(2)23-12-10-19(11-13-23)24(15-20-5-4-14-25-20)21(26)22-18-8-6-17(3)7-9-18/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,22,26)
InChIKeyMZCVIBOVOAIIBI-UHFFFAOYSA-N
XLogP4.66
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea
CID 3540199
3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 5111805
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 8683014
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
3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 24761473
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
CID 17376956
1-(1-acetylpiperidin-4-yl)-3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)urea
CID 20908002
(2R)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 30724914
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea
CID 4293180

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea (CID 4175459) is 1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea is Cc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The InChIKey is MZCVIBOVOAIIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-16(2)23-12-10-19(11-13-23)24(15-20-5-4-14-25-20)21(26)22-18-8-6-17(3)7-9-18/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,22,26).
What are the key properties of 1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea has a molecular weight of 371.55 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea is sourced from PubChem (CID 4175459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).