1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea

C20H27N3OS — CID 8683309

IUPAC1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NC[C@@H](c2ccco2)N2CCCCC2)c1
InChIInChI=1S/C20H27N3OS/c1-15-11-16(2)13-17(12-15)22-20(25)21-14-18(19-7-6-10-24-19)23-8-4-3-5-9-23/h6-7,10-13,18H,3-5,8-9,14H2,1-2H3,(H2,21,22,25)/t18-/m0/s1
InChIKeySEBGXCSPIHPFIG-SFHVURJKSA-N
MW357.52 g/mol
LogP4.41
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea

1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea (PubChem CID 8683309) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
PubChem CID8683309
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NC[C@@H](c2ccco2)N2CCCCC2)c1
InChIInChI=1S/C20H27N3OS/c1-15-11-16(2)13-17(12-15)22-20(25)21-14-18(19-7-6-10-24-19)23-8-4-3-5-9-23/h6-7,10-13,18H,3-5,8-9,14H2,1-2H3,(H2,21,22,25)/t18-/m0/s1
InChIKeySEBGXCSPIHPFIG-SFHVURJKSA-N
XLogP4.41
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 9235877
1-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8683285
1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8788006
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308
2-(3,5-dimethylphenoxy)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]acetamide;hydrochloride
CID 146052510
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-methylphenyl)acetamide
CID 41099008
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-methylbenzamide
CID 26834257
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 25161656
1-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-3-phenylurea
CID 112503366
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 129420752
2-(3,4-dimethylphenyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 40750980
4-acetamido-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 40804110

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea (CID 8683309) is 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea is Cc1cc(C)cc(NC(=S)NC[C@@H](c2ccco2)N2CCCCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The InChIKey is SEBGXCSPIHPFIG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-15-11-16(2)13-17(12-15)22-20(25)21-14-18(19-7-6-10-24-19)23-8-4-3-5-9-23/h6-7,10-13,18H,3-5,8-9,14H2,1-2H3,(H2,21,22,25)/t18-/m0/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea has a molecular weight of 357.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea is sourced from PubChem (CID 8683309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).