N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C18H19N3O4S — CID 5179748

IUPACN-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCOc1ccc(CC(=O)NNC(=S)NC(=O)C=Cc2ccc(C)o2)cc1
InChIInChI=1S/C18H19N3O4S/c1-12-3-6-15(25-12)9-10-16(22)19-18(26)21-20-17(23)11-13-4-7-14(24-2)8-5-13/h3-10H,11H2,1-2H3,(H,20,23)(H2,19,21,22,26)
InChIKeyAILIZFXJZJMYQR-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.87
Rot. Bonds5

About N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 5179748) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID5179748
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCOc1ccc(CC(=O)NNC(=S)NC(=O)C=Cc2ccc(C)o2)cc1
InChIInChI=1S/C18H19N3O4S/c1-12-3-6-15(25-12)9-10-16(22)19-18(26)21-20-17(23)11-13-4-7-14(24-2)8-5-13/h3-10H,11H2,1-2H3,(H,20,23)(H2,19,21,22,26)
InChIKeyAILIZFXJZJMYQR-UHFFFAOYSA-N
XLogP1.87
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.87
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

3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 5192249
N-[(carbamothioylamino)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5171736
(E)-N'-[2-(4-methoxyphenoxy)acetyl]-3-(5-methylfuran-2-yl)prop-2-enehydrazide
CID 6146665
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 5188151
(E)-N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6296824
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5192439
(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6295518
N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4938312
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6291665
3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide
CID 5179745
(E)-N-[(4-fluorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922712
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 5179748) is N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is COc1ccc(CC(=O)NNC(=S)NC(=O)C=Cc2ccc(C)o2)cc1.
What is the InChIKey of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is AILIZFXJZJMYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12-3-6-15(25-12)9-10-16(22)19-18(26)21-20-17(23)11-13-4-7-14(24-2)8-5-13/h3-10H,11H2,1-2H3,(H,20,23)(H2,19,21,22,26).
What are the key properties of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 373.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 5179748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).