1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea

C19H17BrN4O3S2 — CID 133225267

IUPAC1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea
SMILESO=S(=O)(NCc1ccc(/C=N/NC(=S)Nc2ccccc2)o1)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN4O3S2/c20-14-6-10-18(11-7-14)29(25,26)22-13-17-9-8-16(27-17)12-21-24-19(28)23-15-4-2-1-3-5-15/h1-12,22H,13H2,(H2,23,24,28)/b21-12+
InChIKeyCDOXONZLKQQURG-CIAFOILYSA-N
MW493.41 g/mol
LogP3.84
Rot. Bonds7

About 1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea

1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea (PubChem CID 133225267) has the molecular formula C19H17BrN4O3S2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea
PubChem CID133225267
Molecular FormulaC19H17BrN4O3S2
Molecular Weight493.41 g/mol
Exact Mass491.99
IUPAC Name1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea
SMILESO=S(=O)(NCc1ccc(/C=N/NC(=S)Nc2ccccc2)o1)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN4O3S2/c20-14-6-10-18(11-7-14)29(25,26)22-13-17-9-8-16(27-17)12-21-24-19(28)23-15-4-2-1-3-5-15/h1-12,22H,13H2,(H2,23,24,28)/b21-12+
InChIKeyCDOXONZLKQQURG-CIAFOILYSA-N
XLogP3.84
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

[(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea
CID 99972908
1-[(E)-[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylurea
CID 133225256
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4014656
N-[(Z)-[5-(benzenesulfonamidomethyl)furan-2-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 5430492
1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea
CID 1282032
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea
CID 6870116
4-bromo-N-[[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]benzenesulfonamide
CID 126190516
N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 19578276

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea (CID 133225267) is 1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea is O=S(=O)(NCc1ccc(/C=N/NC(=S)Nc2ccccc2)o1)c1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is CDOXONZLKQQURG-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S2/c20-14-6-10-18(11-7-14)29(25,26)22-13-17-9-8-16(27-17)12-21-24-19(28)23-15-4-2-1-3-5-15/h1-12,22H,13H2,(H2,23,24,28)/b21-12+.
What are the key properties of 1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea?
1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 493.41 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 133225267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).