1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea

C17H22N4O2S — CID 8654191

IUPAC1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
SMILESCc1cc(C)c(NCC(=O)NNC(=S)NCc2ccco2)c(C)c1
InChIInChI=1S/C17H22N4O2S/c1-11-7-12(2)16(13(3)8-11)18-10-15(22)20-21-17(24)19-9-14-5-4-6-23-14/h4-8,18H,9-10H2,1-3H3,(H,20,22)(H2,19,21,24)
InChIKeyZMVAPMMKFOMCQN-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.31
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea

1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea (PubChem CID 8654191) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
PubChem CID8654191
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
SMILESCc1cc(C)c(NCC(=O)NNC(=S)NCc2ccco2)c(C)c1
InChIInChI=1S/C17H22N4O2S/c1-11-7-12(2)16(13(3)8-11)18-10-15(22)20-21-17(24)19-9-14-5-4-6-23-14/h4-8,18H,9-10H2,1-3H3,(H,20,22)(H2,19,21,24)
InChIKeyZMVAPMMKFOMCQN-UHFFFAOYSA-N
XLogP2.31
TPSA78.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
CID 163670813
1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3857332
1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 8728966
1-(furan-2-ylmethyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 4028444
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
1-N-(furan-2-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974641
1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8786927
N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide
CID 108961418
N-(furan-2-ylmethylcarbamothioyl)-2,2-dimethylpropanamide
CID 17100622
(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2140288
N-(furan-2-ylmethyl)acetamide
CID 2394850
2-(3,4-dimethylphenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]acetamide
CID 18118941

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea (CID 8654191) is 1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea is Cc1cc(C)c(NCC(=O)NNC(=S)NCc2ccco2)c(C)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea?
The InChIKey is ZMVAPMMKFOMCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-7-12(2)16(13(3)8-11)18-10-15(22)20-21-17(24)19-9-14-5-4-6-23-14/h4-8,18H,9-10H2,1-3H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea?
1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea has a molecular weight of 346.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea is sourced from PubChem (CID 8654191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).