1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea

C21H26N2O2S — CID 40617558

IUPAC1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(C[C@H]2CC=CCC2)C(=S)NCc2ccco2)cc1
InChIInChI=1S/C21H26N2O2S/c1-24-19-11-9-18(10-12-19)16-23(15-17-6-3-2-4-7-17)21(26)22-14-20-8-5-13-25-20/h2-3,5,8-13,17H,4,6-7,14-16H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyJHEJLMTUVUJPQR-KRWDZBQOSA-N
MW370.52 g/mol
LogP4.52
Rot. Bonds7

About 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 40617558) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID40617558
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(C[C@H]2CC=CCC2)C(=S)NCc2ccco2)cc1
InChIInChI=1S/C21H26N2O2S/c1-24-19-11-9-18(10-12-19)16-23(15-17-6-3-2-4-7-17)21(26)22-14-20-8-5-13-25-20/h2-3,5,8-13,17H,4,6-7,14-16H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyJHEJLMTUVUJPQR-KRWDZBQOSA-N
XLogP4.52
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_N(1)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4983578
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4668710
3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141273
3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140986
3-(furan-2-ylmethyl)-1,1-dipropylthiourea
CID 19653033
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 8770402
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 27492585
2-[[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 18087125
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
CID 17340955
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
CID 26399408
1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea
CID 74226869

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea (CID 40617558) is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(C[C@H]2CC=CCC2)C(=S)NCc2ccco2)cc1.
What is the InChIKey of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is JHEJLMTUVUJPQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-24-19-11-9-18(10-12-19)16-23(15-17-6-3-2-4-7-17)21(26)22-14-20-8-5-13-25-20/h2-3,5,8-13,17H,4,6-7,14-16H2,1H3,(H,22,26)/t17-/m0/s1.
What are the key properties of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea?
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 370.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 40617558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).