N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide

C17H20N4O2S — CID 111040394

IUPACN-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)N1CCSCC1
InChIInChI=1S/C17H20N4O2S/c18-17(21-7-10-24-11-8-21)19-12-13-3-5-14(6-4-13)20-16(22)15-2-1-9-23-15/h1-6,9H,7-8,10-12H2,(H2,18,19)(H,20,22)
InChIKeyIMUPALVOLMHNLB-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.40
Rot. Bonds4

About N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111040394) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111040394
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)N1CCSCC1
InChIInChI=1S/C17H20N4O2S/c18-17(21-7-10-24-11-8-21)19-12-13-3-5-14(6-4-13)20-16(22)15-2-1-9-23-15/h1-6,9H,7-8,10-12H2,(H2,18,19)(H,20,22)
InChIKeyIMUPALVOLMHNLB-UHFFFAOYSA-N
XLogP2.40
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110917647
1-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067285
N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 119118332
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
1-[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-3-cyclopropylurea
CID 75533054
N-[4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111144706
N-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 111040414
N'-[2-(furan-2-yl)-2-hydroxyethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111058255
N-[4-(bromomethyl)phenyl]furan-2-carboxamide
CID 114310940
furan-2-yl(thiomorpholin-4-yl)methanone
CID 2804982
N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110988092
N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111040354

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide (CID 111040394) is N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide is N/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)N1CCSCC1.
What is the InChIKey of N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is IMUPALVOLMHNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c18-17(21-7-10-24-11-8-21)19-12-13-3-5-14(6-4-13)20-16(22)15-2-1-9-23-15/h1-6,9H,7-8,10-12H2,(H2,18,19)(H,20,22).
What are the key properties of N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111040394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).