1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea

C12H20N2OS — CID 115570986

IUPAC1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCc1ccc(CN(C)C(=S)NCC(C)C)o1
InChIInChI=1S/C12H20N2OS/c1-9(2)7-13-12(16)14(4)8-11-6-5-10(3)15-11/h5-6,9H,7-8H2,1-4H3,(H,13,16)
InChIKeyGYDPNPAIZBGKPM-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.55
Rot. Bonds4

About 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea

1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 115570986) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID115570986
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCc1ccc(CN(C)C(=S)NCC(C)C)o1
InChIInChI=1S/C12H20N2OS/c1-9(2)7-13-12(16)14(4)8-11-6-5-10(3)15-11/h5-6,9H,7-8H2,1-4H3,(H,13,16)
InChIKeyGYDPNPAIZBGKPM-UHFFFAOYSA-N
XLogP2.55
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.55
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-3-furfuryl-2-thiourea
CID 4604028
5-Methylfurtrethonium
CID 4141
5-(2-Furylmethyl)-1,3,5-triazinane-2-thione
CID 929663
2-Furanmethanaminium, N,N,N,5-tetramethyl-, iodide (1:1)
CID 70973
Propanedinitrile, (((2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)amino)ethyl)amino)(methylamino)methylene)-
CID 3077644
Propanedinitrile, ((methylamino)((2-(((5-(1-pyrrolidinylmethyl)-2-furanyl)methyl)amino)ethyl)amino)methylene)-
CID 3077649
3-Amino-1-((furan-2-yl)methyl)thiourea
CID 722972
1,3-(Difurfuryl)thiourea
CID 3034210
N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958187
1,5-Bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 951189
N1-(2-Furylmethyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 2725444
Propanedinitrile, (((2-(((5-((bis(1-methylethyl)amino)methyl)-2-furanyl)methyl)amino)ethyl)amino)(methylamino)methylene)-
CID 3077648

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea (CID 115570986) is 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea is Cc1ccc(CN(C)C(=S)NCC(C)C)o1.
What is the InChIKey of 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is GYDPNPAIZBGKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9(2)7-13-12(16)14(4)8-11-6-5-10(3)15-11/h5-6,9H,7-8H2,1-4H3,(H,13,16).
What are the key properties of 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea?
1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 240.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115570986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).