3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide

C14H13N3O3S2 — CID 5179745

IUPAC3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cccs2)o1
InChIInChI=1S/C14H13N3O3S2/c1-9-4-5-10(20-9)6-7-12(18)15-14(21)17-16-13(19)11-3-2-8-22-11/h2-8H,1H3,(H,16,19)(H2,15,17,18,21)
InChIKeyNDMFBSXCNKNKKQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.00
Rot. Bonds3

About 3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide

3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide (PubChem CID 5179745) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide
PubChem CID5179745
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cccs2)o1
InChIInChI=1S/C14H13N3O3S2/c1-9-4-5-10(20-9)6-7-12(18)15-14(21)17-16-13(19)11-3-2-8-22-11/h2-8H,1H3,(H,16,19)(H2,15,17,18,21)
InChIKeyNDMFBSXCNKNKKQ-UHFFFAOYSA-N
XLogP2.00
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6291665
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4598833
N-[(carbamothioylamino)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5171736
3-(5-methylfuran-2-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 3354969
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 5192249
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5179748
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 5188151
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171188
N-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5390300
(E)-N-[(4-fluorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922712
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 21167590

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide (CID 5179745) is 3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cccs2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide?
The InChIKey is NDMFBSXCNKNKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-9-4-5-10(20-9)6-7-12(18)15-14(21)17-16-13(19)11-3-2-8-22-11/h2-8H,1H3,(H,16,19)(H2,15,17,18,21).
What are the key properties of 3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide?
3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide has a molecular weight of 335.41 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 5179745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).