1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea

C21H29N5O2S3 — CID 3562315

IUPAC1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NNC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C21H29N5O2S3/c1-6-15-9-8-10-16(7-2)19(15)23-21(30)25-24-20(29)22-18-13-17(12-11-14(18)3)31(27,28)26(4)5/h8-13H,6-7H2,1-5H3,(H2,22,24,29)(H2,23,25,30)
InChIKeyLTVGHNIAUJXDAP-UHFFFAOYSA-N
MW479.70 g/mol
LogP3.56
Rot. Bonds6

About 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea

1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea (PubChem CID 3562315) has the molecular formula C21H29N5O2S3 and a molecular weight of 479.70 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea
PubChem CID3562315
Molecular FormulaC21H29N5O2S3
Molecular Weight479.70 g/mol
Exact Mass479.15
IUPAC Name1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NNC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C21H29N5O2S3/c1-6-15-9-8-10-16(7-2)19(15)23-21(30)25-24-20(29)22-18-13-17(12-11-14(18)3)31(27,28)26(4)5/h8-13H,6-7H2,1-5H3,(H2,22,24,29)(H2,23,25,30)
InChIKeyLTVGHNIAUJXDAP-UHFFFAOYSA-N
XLogP3.56
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.70
LogP ≤ 53.56
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'}

Analyze 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea
CID 3255634
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071
1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea
CID 8628352
1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
CID 5009471
2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9106574
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylpentanamide
CID 75981195
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pentanamide
CID 107569318
1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3671921
(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[ethylsulfonyl(methyl)amino]acetamide
CID 100784760
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(methylamino)propanamide
CID 60638627
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-5-methyl-4-propylthiophene-2-carboxamide
CID 26521783

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea?
The IUPAC name of 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea (CID 3562315) is 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea is CCc1cccc(CC)c1NC(=S)NNC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea?
The InChIKey is LTVGHNIAUJXDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S3/c1-6-15-9-8-10-16(7-2)19(15)23-21(30)25-24-20(29)22-18-13-17(12-11-14(18)3)31(27,28)26(4)5/h8-13H,6-7H2,1-5H3,(H2,22,24,29)(H2,23,25,30).
What are the key properties of 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea?
1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea has a molecular weight of 479.70 g/mol, XLogP of 3.56, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea is sourced from PubChem (CID 3562315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).