1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea

C18H22N6O6S4 — CID 161247510

IUPAC1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea
SMILESCc1ccc(S(=O)(=O)N=C=O)cc1.Cc1ccc(S(=O)(=O)NC(=O)NC(N)=S)cc1.NC(N)=S
InChIInChI=1S/C9H11N3O3S2.C8H7NO3S.CH4N2S/c1-6-2-4-7(5-3-6)17(14,15)12-9(13)11-8(10)16;1-7-2-4-8(5-3-7)13(11,12)9-6-10;2-1(3)4/h2-5H,1H3,(H4,10,11,12,13,16);2-5H,1H3;(H4,2,3,4)
InChIKeyVAVHCGGIZZHCSU-UHFFFAOYSA-N
MW546.68 g/mol
LogP0.43
Rot. Bonds4

About 1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea

1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea (PubChem CID 161247510) has the molecular formula C18H22N6O6S4 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea.

Molecular Properties

Compound Name1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea
PubChem CID161247510
Molecular FormulaC18H22N6O6S4
Molecular Weight546.68 g/mol
Exact Mass546.05
IUPAC Name1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea
SMILESCc1ccc(S(=O)(=O)N=C=O)cc1.Cc1ccc(S(=O)(=O)NC(=O)NC(N)=S)cc1.NC(N)=S
InChIInChI=1S/C9H11N3O3S2.C8H7NO3S.CH4N2S/c1-6-2-4-7(5-3-6)17(14,15)12-9(13)11-8(10)16;1-7-2-4-8(5-3-7)13(11,12)9-6-10;2-1(3)4/h2-5H,1H3,(H4,10,11,12,13,16);2-5H,1H3;(H4,2,3,4)
InChIKeyVAVHCGGIZZHCSU-UHFFFAOYSA-N
XLogP0.43
TPSA216.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate
CID 141397205
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea
CID 11044948
(4-methylphenyl)sulfonylurea;urea
CID 160676948
1-amino-3-(4-methylphenyl)sulfonylthiourea
CID 91622634
4-methylbenzenesulfonohydrazide;2-methyl-N-(oxomethylidene)benzenesulfonamide
CID 87849852
4-amino-N-(oxomethylidene)benzenesulfonamide
CID 154122066
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
4-methyl-N,N'-bis-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2340419
1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4151875
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
1,1,3-tris-(4-methylphenyl)sulfonylurea
CID 91086807
2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
CID 54560302

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea?
The IUPAC name of 1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea (CID 161247510) is 1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea.
What is the SMILES notation for 1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea?
The canonical SMILES for 1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea is Cc1ccc(S(=O)(=O)N=C=O)cc1.Cc1ccc(S(=O)(=O)NC(=O)NC(N)=S)cc1.NC(N)=S.
What is the InChIKey of 1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea?
The InChIKey is VAVHCGGIZZHCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S2.C8H7NO3S.CH4N2S/c1-6-2-4-7(5-3-6)17(14,15)12-9(13)11-8(10)16;1-7-2-4-8(5-3-7)13(11,12)9-6-10;2-1(3)4/h2-5H,1H3,(H4,10,11,12,13,16);2-5H,1H3;(H4,2,3,4).
What are the key properties of 1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea?
1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea has a molecular weight of 546.68 g/mol, XLogP of 0.43, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea is sourced from PubChem (CID 161247510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).