1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea

C17H19FN4O3S2 — CID 7978115

IUPAC1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C17H19FN4O3S2/c1-11(2)19-17(26)21-20-16(23)12-7-9-13(10-8-12)27(24,25)22-15-6-4-3-5-14(15)18/h3-11,22H,1-2H3,(H,20,23)(H2,19,21,26)
InChIKeyYJNXMOCPDPFUTO-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.14
Rot. Bonds5

About 1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea

1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea (PubChem CID 7978115) has the molecular formula C17H19FN4O3S2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea
PubChem CID7978115
Molecular FormulaC17H19FN4O3S2
Molecular Weight410.50 g/mol
Exact Mass410.09
IUPAC Name1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C17H19FN4O3S2/c1-11(2)19-17(26)21-20-16(23)12-7-9-13(10-8-12)27(24,25)22-15-6-4-3-5-14(15)18/h3-11,22H,1-2H3,(H,20,23)(H2,19,21,26)
InChIKeyYJNXMOCPDPFUTO-UHFFFAOYSA-N
XLogP2.14
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-[[3-[(2-Chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea
CID 2350010
4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide
CID 2731790
1-(3-Fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea
CID 177371715
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 139248525
1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 139248538
1-[[3-(Diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea
CID 2329596
1-[[3-(Diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)urea
CID 2371581
1-(Oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea
CID 3325428
1-Benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 3663437
1-Ethyl-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea
CID 4440764
1-Ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea
CID 5192886
1-[[5-(Diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea
CID 7977426

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea (CID 7978115) is 1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea is CC(C)NC(=S)NNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1.
What is the InChIKey of 1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea?
The InChIKey is YJNXMOCPDPFUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S2/c1-11(2)19-17(26)21-20-16(23)12-7-9-13(10-8-12)27(24,25)22-15-6-4-3-5-14(15)18/h3-11,22H,1-2H3,(H,20,23)(H2,19,21,26).
What are the key properties of 1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea?
1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea has a molecular weight of 410.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7978115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).