1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea

C12H13N3O3S — CID 8728966

IUPAC1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
SMILESCc1occc1C(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C12H13N3O3S/c1-8-10(4-6-17-8)11(16)14-15-12(19)13-7-9-3-2-5-18-9/h2-6H,7H2,1H3,(H,14,16)(H2,13,15,19)
InChIKeyBLQRBCZTMXSOFG-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.49
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea

1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea (PubChem CID 8728966) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
PubChem CID8728966
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
SMILESCc1occc1C(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C12H13N3O3S/c1-8-10(4-6-17-8)11(16)14-15-12(19)13-7-9-3-2-5-18-9/h2-6H,7H2,1H3,(H,14,16)(H2,13,15,19)
InChIKeyBLQRBCZTMXSOFG-UHFFFAOYSA-N
XLogP1.49
TPSA79.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.49
H-Bond Donors ≤ 53
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

N-(furan-2-ylmethyl)-2-methylfuran-3-carboxamide
CID 845080
1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 972013
(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2140288
1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
CID 8654191
N-(furan-2-ylmethylcarbamothioyl)furan-2-carboxamide
CID 702076
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
1-(furan-2-ylmethyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 4028444
N-(furan-2-ylmethylcarbamothioyl)-2,2-dimethylpropanamide
CID 17100622
tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
CID 84550174
1-N',4-N'-bis(2-methylfuran-3-carbonyl)benzene-1,4-dicarbohydrazide
CID 1011836
N-(furan-2-ylmethyl)acetamide
CID 2394850
N-(furan-2-ylmethyl)-2,4,5-trimethylbenzamide
CID 95970655

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea (CID 8728966) is 1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea is Cc1occc1C(=O)NNC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The InChIKey is BLQRBCZTMXSOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-10(4-6-17-8)11(16)14-15-12(19)13-7-9-3-2-5-18-9/h2-6H,7H2,1H3,(H,14,16)(H2,13,15,19).
What are the key properties of 1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea has a molecular weight of 279.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea is sourced from PubChem (CID 8728966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).