1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea

C12H13N3O2S2 — CID 970323

IUPAC1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea
SMILESO=C(Cc1cccs1)NNC(=S)NCc1ccco1
InChIInChI=1S/C12H13N3O2S2/c16-11(7-10-4-2-6-19-10)14-15-12(18)13-8-9-3-1-5-17-9/h1-6H,7-8H2,(H,14,16)(H2,13,15,18)
InChIKeyJBLKTVXMHMQTEL-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.58
Rot. Bonds4

About 1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea

1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea (PubChem CID 970323) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea
PubChem CID970323
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea
SMILESO=C(Cc1cccs1)NNC(=S)NCc1ccco1
InChIInChI=1S/C12H13N3O2S2/c16-11(7-10-4-2-6-19-10)14-15-12(18)13-8-9-3-1-5-17-9/h1-6H,7-8H2,(H,14,16)(H2,13,15,18)
InChIKeyJBLKTVXMHMQTEL-UHFFFAOYSA-N
XLogP1.58
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.58
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)thiophene-2-carboxamide
CID 573774
5-bromo-N-[[[oxo(thiophen-2-yl)methyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide
CID 1790448
N-[(thiophene-2-carbonylamino)carbamothioyl]furan-2-carboxamide
CID 3132665
N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]furan-2-carboxamide
CID 1932917
(Furan-2-ylmethyl)(thiophen-2-ylmethyl)amine
CID 1088480
N-(2-furylmethyl)-2-(2-thienylcarbonyl)hydrazinecarbothioamide
CID 1854633
2-[(5-chloro-2-thienyl)carbonyl]-N-(2-furylmethyl)hydrazinecarbothioamide
CID 970121
(2-Furylmethyl)(2-thienylmethyl)amine hydrochloride
CID 9549416
N-(2-furylmethyl)-2-(2-thienyl)acetamide
CID 842249
N-[2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]furan-2-carboxamide
CID 36512248
1-[2-(Dimethylamino)-2-thiophen-2-ylethyl]-3-(furan-2-ylmethyl)urea
CID 45799382
3-[2-(Dimethylamino)-2-thiophen-2-ylethyl]-1-(furan-2-ylmethyl)-1-methylurea
CID 45800292

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea (CID 970323) is 1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea is O=C(Cc1cccs1)NNC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea?
The InChIKey is JBLKTVXMHMQTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c16-11(7-10-4-2-6-19-10)14-15-12(18)13-8-9-3-1-5-17-9/h1-6H,7-8H2,(H,14,16)(H2,13,15,18).
What are the key properties of 1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea?
1-(furan-2-ylmethyl)-3-[(2-thiophen-2-ylacetyl)amino]thiourea has a molecular weight of 295.39 g/mol, XLogP of 1.58, 4 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-thiophen-2-ylacetyl)amino]thiourea is sourced from PubChem (CID 970323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).