1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

C20H23N5O2S2 — CID 100640381

IUPAC1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCc1nccn1-c1ccc(CNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H23N5O2S2/c1-15-21-11-12-25(15)18-9-7-16(8-10-18)14-22-20(28)23-17-5-4-6-19(13-17)24(2)29(3,26)27/h4-13H,14H2,1-3H3,(H2,22,23,28)
InChIKeyCSQIHVBIZDKVFW-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.06
Rot. Bonds6

About 1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (PubChem CID 100640381) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
PubChem CID100640381
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCc1nccn1-c1ccc(CNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H23N5O2S2/c1-15-21-11-12-25(15)18-9-7-16(8-10-18)14-22-20(28)23-17-5-4-6-19(13-17)24(2)29(3,26)27/h4-13H,14H2,1-3H3,(H2,22,23,28)
InChIKeyCSQIHVBIZDKVFW-UHFFFAOYSA-N
XLogP3.06
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
CID 100639847
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 92673554
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea
CID 133216149
1-(3-chloro-4-methylphenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
CID 100640146
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 43876048
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100759097
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210880
(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide
CID 92759036
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 46764630
1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100640908

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The IUPAC name of 1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (CID 100640381) is 1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The canonical SMILES for 1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is Cc1nccn1-c1ccc(CNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1.
What is the InChIKey of 1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The InChIKey is CSQIHVBIZDKVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-15-21-11-12-25(15)18-9-7-16(8-10-18)14-22-20(28)23-17-5-4-6-19(13-17)24(2)29(3,26)27/h4-13H,14H2,1-3H3,(H2,22,23,28).
What are the key properties of 1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea has a molecular weight of 429.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is sourced from PubChem (CID 100640381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).