1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea

C21H19F2N7O2S3 — CID 2803774

IUPAC1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=S(=O)(N=C(NNC(=S)Nc1ccc(F)cc1)NNC(=S)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H19F2N7O2S3/c22-14-6-10-16(11-7-14)24-20(33)28-26-19(30-35(31,32)18-4-2-1-3-5-18)27-29-21(34)25-17-12-8-15(23)9-13-17/h1-13H,(H2,24,28,33)(H2,25,29,34)(H2,26,27,30)
InChIKeyVOISNDGZAHGMGD-UHFFFAOYSA-N
MW535.63 g/mol
LogP2.99
Rot. Bonds4

About 1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea

1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 2803774) has the molecular formula C21H19F2N7O2S3 and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID2803774
Molecular FormulaC21H19F2N7O2S3
Molecular Weight535.63 g/mol
Exact Mass535.07
IUPAC Name1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=S(=O)(N=C(NNC(=S)Nc1ccc(F)cc1)NNC(=S)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H19F2N7O2S3/c22-14-6-10-16(11-7-14)24-20(33)28-26-19(30-35(31,32)18-4-2-1-3-5-18)27-29-21(34)25-17-12-8-15(23)9-13-17/h1-13H,(H2,24,28,33)(H2,25,29,34)(H2,26,27,30)
InChIKeyVOISNDGZAHGMGD-UHFFFAOYSA-N
XLogP2.99
TPSA118.68 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

N'-(benzenesulfonyl)-4-fluoro-N-phenylbenzenecarboximidamide
CID 2177177
methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate
CID 54598625
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide
CID 170860750
N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide
CID 2136050
1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
CID 681193
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea
CID 2303517
1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 730484
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
(1E)-N-(benzenesulfonyl)-4-fluorobenzenecarboximidoyl chloride
CID 18871869
1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea
CID 134097502

Frequently Asked Questions

What is the IUPAC name of 1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea (CID 2803774) is 1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea is O=S(=O)(N=C(NNC(=S)Nc1ccc(F)cc1)NNC(=S)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is VOISNDGZAHGMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O2S3/c22-14-6-10-16(11-7-14)24-20(33)28-26-19(30-35(31,32)18-4-2-1-3-5-18)27-29-21(34)25-17-12-8-15(23)9-13-17/h1-13H,(H2,24,28,33)(H2,25,29,34)(H2,26,27,30).
What are the key properties of 1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 535.63 g/mol, XLogP of 2.99, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 2803774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).