1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea

C14H15N3O2S2 — CID 43075994

IUPAC1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
SMILESCNC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C14H15N3O2S2/c1-15-14(20)16-12-8-5-9-13(10-12)21(18,19)17-11-6-3-2-4-7-11/h2-10,17H,1H3,(H2,15,16,20)
InChIKeyYRQQVJVEHAKEKN-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.40
Rot. Bonds4

About 1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea

1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea (PubChem CID 43075994) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
PubChem CID43075994
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
SMILESCNC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C14H15N3O2S2/c1-15-14(20)16-12-8-5-9-13(10-12)21(18,19)17-11-6-3-2-4-7-11/h2-10,17H,1H3,(H2,15,16,20)
InChIKeyYRQQVJVEHAKEKN-UHFFFAOYSA-N
XLogP2.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075987
1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 4086118
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075967
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
N,3-diphenylbenzenesulfonamide
CID 54513984
1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680404
1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea
CID 139878364
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4213453
1-amino-N-[3-(phenylsulfamoyl)phenyl]cyclopentane-1-carboxamide
CID 119283953

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea (CID 43075994) is 1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea is CNC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of 1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea?
The InChIKey is YRQQVJVEHAKEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-15-14(20)16-12-8-5-9-13(10-12)21(18,19)17-11-6-3-2-4-7-11/h2-10,17H,1H3,(H2,15,16,20).
What are the key properties of 1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea?
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea has a molecular weight of 321.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 43075994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).