N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide

C20H25N5O3S3 — CID 155258457

IUPACN-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(NC(=S)NC(C)C)cc2S(N)(=O)=O)c(SN)c1
InChIInChI=1S/C20H25N5O3S3/c1-12(2)23-20(29)25-17-9-7-15(19(11-17)31(22,27)28)5-4-14-6-8-16(24-13(3)26)10-18(14)30-21/h4-12H,21H2,1-3H3,(H,24,26)(H2,22,27,28)(H2,23,25,29)/b5-4+
InChIKeyKQWSRMVCLNYENB-SNAWJCMRSA-N
MW479.65 g/mol
LogP3.12
Rot. Bonds7

About N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide

N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide (PubChem CID 155258457) has the molecular formula C20H25N5O3S3 and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide
PubChem CID155258457
Molecular FormulaC20H25N5O3S3
Molecular Weight479.65 g/mol
Exact Mass479.11
IUPAC NameN-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(NC(=S)NC(C)C)cc2S(N)(=O)=O)c(SN)c1
InChIInChI=1S/C20H25N5O3S3/c1-12(2)23-20(29)25-17-9-7-15(19(11-17)31(22,27)28)5-4-14-6-8-16(24-13(3)26)10-18(14)30-21/h4-12H,21H2,1-3H3,(H,24,26)(H2,22,27,28)(H2,23,25,29)/b5-4+
InChIKeyKQWSRMVCLNYENB-SNAWJCMRSA-N
XLogP3.12
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 162017161
1-propan-2-yl-3-(3-sulfamoylphenyl)thiourea
CID 7991852
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate
CID 140825047
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 137411781
disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 140612062
N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137412023
1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572

Frequently Asked Questions

What is the IUPAC name of N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide?
The IUPAC name of N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide (CID 155258457) is N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide.
What is the SMILES notation for N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide?
The canonical SMILES for N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/c2ccc(NC(=S)NC(C)C)cc2S(N)(=O)=O)c(SN)c1.
What is the InChIKey of N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide?
The InChIKey is KQWSRMVCLNYENB-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H25N5O3S3/c1-12(2)23-20(29)25-17-9-7-15(19(11-17)31(22,27)28)5-4-14-6-8-16(24-13(3)26)10-18(14)30-21/h4-12H,21H2,1-3H3,(H,24,26)(H2,22,27,28)(H2,23,25,29)/b5-4+.
What are the key properties of N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide?
N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide has a molecular weight of 479.65 g/mol, XLogP of 3.12, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide is sourced from PubChem (CID 155258457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).