1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea

C24H24N4O4S2 — CID 6218192

IUPAC1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C24H24N4O4S2/c1-32-22-12-10-19(11-13-22)17-25-24(33)27-26-23(29)20-8-5-9-21(16-20)28-34(30,31)15-14-18-6-3-2-4-7-18/h2-16,28H,17H2,1H3,(H,26,29)(H2,25,27,33)/b15-14+
InChIKeyAITCGNWNYQGTSO-CCEZHUSRSA-N
MW496.61 g/mol
LogP3.42
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea (PubChem CID 6218192) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea
PubChem CID6218192
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C24H24N4O4S2/c1-32-22-12-10-19(11-13-22)17-25-24(33)27-26-23(29)20-8-5-9-21(16-20)28-34(30,31)15-14-18-6-3-2-4-7-18/h2-16,28H,17H2,1H3,(H,26,29)(H2,25,27,33)/b15-14+
InChIKeyAITCGNWNYQGTSO-CCEZHUSRSA-N
XLogP3.42
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 7542047
1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea
CID 9086024
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
methyl 4-[[[4-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]methyl]benzoate
CID 55348887
(E)-N-(4-methoxyphenyl)-2-phenylethenesulfonamide
CID 767425
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
CID 17262330
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556
1-[(4-methoxyphenyl)methyl]-3-[(E)-2-phenylethenyl]urea
CID 108903141
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-2-phenylethenesulfonamide
CID 46696275
1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea
CID 4847637

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea (CID 6218192) is 1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea is COc1ccc(CNC(=S)NNC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea?
The InChIKey is AITCGNWNYQGTSO-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-32-22-12-10-19(11-13-22)17-25-24(33)27-26-23(29)20-8-5-9-21(16-20)28-34(30,31)15-14-18-6-3-2-4-7-18/h2-16,28H,17H2,1H3,(H,26,29)(H2,25,27,33)/b15-14+.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea has a molecular weight of 496.61 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea is sourced from PubChem (CID 6218192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).