1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea

C15H25N5O2S3 — CID 8655058

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea
SMILESCCCCCNC(=S)NNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C15H25N5O2S3/c1-4-5-6-10-16-14(23)18-19-15(24)17-12-8-7-9-13(11-12)25(21,22)20(2)3/h7-9,11H,4-6,10H2,1-3H3,(H2,16,18,23)(H2,17,19,24)
InChIKeyYDAXFCCACANAFV-UHFFFAOYSA-N
MW403.60 g/mol
LogP1.79
Rot. Bonds7

About 1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea (PubChem CID 8655058) has the molecular formula C15H25N5O2S3 and a molecular weight of 403.60 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea
PubChem CID8655058
Molecular FormulaC15H25N5O2S3
Molecular Weight403.60 g/mol
Exact Mass403.12
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea
SMILESCCCCCNC(=S)NNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C15H25N5O2S3/c1-4-5-6-10-16-14(23)18-19-15(24)17-12-8-7-9-13(11-12)25(21,22)20(2)3/h7-9,11H,4-6,10H2,1-3H3,(H2,16,18,23)(H2,17,19,24)
InChIKeyYDAXFCCACANAFV-UHFFFAOYSA-N
XLogP1.79
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419
3-(heptylamino)-N,N-dimethylbenzenesulfonamide
CID 43715567
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076515
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7765713
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-[3-(dimethylsulfamoyl)phenyl]-3-(3-phenylpropyl)urea
CID 86986671
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea (CID 8655058) is 1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea is CCCCCNC(=S)NNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea?
The InChIKey is YDAXFCCACANAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2S3/c1-4-5-6-10-16-14(23)18-19-15(24)17-12-8-7-9-13(11-12)25(21,22)20(2)3/h7-9,11H,4-6,10H2,1-3H3,(H2,16,18,23)(H2,17,19,24).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea has a molecular weight of 403.60 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea is sourced from PubChem (CID 8655058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).