1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C20H28N4O2S2 — CID 8656008

IUPAC1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)[C@H](CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)Cc1ccccc1
InChIInChI=1S/C20H28N4O2S2/c1-23(2)18(13-16-9-6-5-7-10-16)15-21-20(27)22-17-11-8-12-19(14-17)28(25,26)24(3)4/h5-12,14,18H,13,15H2,1-4H3,(H2,21,22,27)/t18-/m0/s1
InChIKeyAYHYCMMFKYBAIU-SFHVURJKSA-N
MW420.60 g/mol
LogP2.40
Rot. Bonds8

About 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 8656008) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID8656008
Molecular FormulaC20H28N4O2S2
Molecular Weight420.60 g/mol
Exact Mass420.17
IUPAC Name1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)[C@H](CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)Cc1ccccc1
InChIInChI=1S/C20H28N4O2S2/c1-23(2)18(13-16-9-6-5-7-10-16)15-21-20(27)22-17-11-8-12-19(14-17)28(25,26)24(3)4/h5-12,14,18H,13,15H2,1-4H3,(H2,21,22,27)/t18-/m0/s1
InChIKeyAYHYCMMFKYBAIU-SFHVURJKSA-N
XLogP2.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(dimethylsulfamoyl)benzamide
CID 8794851
[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 8683336
1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678651
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
CID 42994753
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-benzyl-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678665
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215710
1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7765713
2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(2-ethylphenyl)acetamide
CID 8628422

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 8656008) is 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CN(C)[C@H](CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is AYHYCMMFKYBAIU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-23(2)18(13-16-9-6-5-7-10-16)15-21-20(27)22-17-11-8-12-19(14-17)28(25,26)24(3)4/h5-12,14,18H,13,15H2,1-4H3,(H2,21,22,27)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 420.60 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 8656008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).