1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea

C16H20N2OS — CID 8629153

IUPAC1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N(C)Cc2ccco2)cc1
InChIInChI=1S/C16H20N2OS/c1-12(2)13-6-8-14(9-7-13)17-16(20)18(3)11-15-5-4-10-19-15/h4-10,12H,11H2,1-3H3,(H,17,20)
InChIKeyXBTCYSMBTWIIPE-UHFFFAOYSA-N
MW288.42 g/mol
LogP4.23
Rot. Bonds4

About 1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea

1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 8629153) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea
PubChem CID8629153
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N(C)Cc2ccco2)cc1
InChIInChI=1S/C16H20N2OS/c1-12(2)13-6-8-14(9-7-13)17-16(20)18(3)11-15-5-4-10-19-15/h4-10,12H,11H2,1-3H3,(H,17,20)
InChIKeyXBTCYSMBTWIIPE-UHFFFAOYSA-N
XLogP4.23
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
1-(furan-2-ylmethyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619132
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213
3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
CID 19652992
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 4175459
N-(furan-2-ylmethyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 51169518
5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid
CID 62966065
3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 4592206
N-(furan-2-ylmethyl)-N,3-dimethylbutanamide
CID 58845598
(2R)-2-chloro-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 42554709

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea (CID 8629153) is 1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)N(C)Cc2ccco2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is XBTCYSMBTWIIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12(2)13-6-8-14(9-7-13)17-16(20)18(3)11-15-5-4-10-19-15/h4-10,12H,11H2,1-3H3,(H,17,20).
What are the key properties of 1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 288.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 8629153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).