N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C16H14BrN3O4S — CID 4510593

IUPACN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccco2)cc1Br
InChIInChI=1S/C16H14BrN3O4S/c1-23-13-6-4-10(9-12(13)17)15(22)19-20-16(25)18-14(21)7-5-11-3-2-8-24-11/h2-9H,1H3,(H,19,22)(H2,18,20,21,25)
InChIKeyISWJKDORFTXHPI-UHFFFAOYSA-N
MW424.28 g/mol
LogP2.40
Rot. Bonds4

About N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 4510593) has the molecular formula C16H14BrN3O4S and a molecular weight of 424.28 g/mol. Its IUPAC name is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID4510593
Molecular FormulaC16H14BrN3O4S
Molecular Weight424.28 g/mol
Exact Mass422.99
IUPAC NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccco2)cc1Br
InChIInChI=1S/C16H14BrN3O4S/c1-23-13-6-4-10(9-12(13)17)15(22)19-20-16(25)18-14(21)7-5-11-3-2-8-24-11/h2-9H,1H3,(H,19,22)(H2,18,20,21,25)
InChIKeyISWJKDORFTXHPI-UHFFFAOYSA-N
XLogP2.40
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 52.40
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-bromo-N'-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-methoxybenzohydrazide
CID 1191602
(E)-N-(3-bromo-4-methoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 961103
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid
CID 17099408
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510328
(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 6233572
4-tert-butyl-N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 4510733
3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
CID 3132655
(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 885243
N'-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-methoxybenzohydrazide
CID 922444
(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117603
3-(furan-2-yl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4931796

Frequently Asked Questions

What is the IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 4510593) is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is COc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccco2)cc1Br.
What is the InChIKey of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is ISWJKDORFTXHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4S/c1-23-13-6-4-10(9-12(13)17)15(22)19-20-16(25)18-14(21)7-5-11-3-2-8-24-11/h2-9H,1H3,(H,19,22)(H2,18,20,21,25).
What are the key properties of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 424.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 4510593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).