methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate

C18H22N4O2S3 — CID 54598625

IUPACmethyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate
SMILESCS/C(=N/S(=O)(=O)c1ccccc1)NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H22N4O2S3/c1-13(2)14-9-11-15(12-10-14)19-17(25)20-21-18(26-3)22-27(23,24)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,21,22)(H2,19,20,25)
InChIKeyDSKWDSMKAAHKLP-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.71
Rot. Bonds4

About methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate

methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate (PubChem CID 54598625) has the molecular formula C18H22N4O2S3 and a molecular weight of 422.60 g/mol. Its IUPAC name is methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate
PubChem CID54598625
Molecular FormulaC18H22N4O2S3
Molecular Weight422.60 g/mol
Exact Mass422.09
IUPAC Namemethyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate
SMILESCS/C(=N/S(=O)(=O)c1ccccc1)NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H22N4O2S3/c1-13(2)14-9-11-15(12-10-14)19-17(25)20-21-18(26-3)22-27(23,24)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,21,22)(H2,19,20,25)
InChIKeyDSKWDSMKAAHKLP-UHFFFAOYSA-N
XLogP3.71
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
CID 56625383
methyl N'-(benzenesulfonyl)-N-(4-chlorophenyl)carbamimidothioate
CID 10712227
1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea
CID 2803774
1-[[(2R)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157616
1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157618
methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate
CID 19855089
(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
CID 9157643
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea
CID 2303517
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 4236190
1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea
CID 2803859
(E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide
CID 9271834
N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177606

Frequently Asked Questions

What is the IUPAC name of methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate?
The IUPAC name of methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate (CID 54598625) is methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate.
What is the SMILES notation for methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate?
The canonical SMILES for methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate is CS/C(=N/S(=O)(=O)c1ccccc1)NNC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate?
The InChIKey is DSKWDSMKAAHKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S3/c1-13(2)14-9-11-15(12-10-14)19-17(25)20-21-18(26-3)22-27(23,24)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,21,22)(H2,19,20,25).
What are the key properties of methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate?
methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate has a molecular weight of 422.60 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate is sourced from PubChem (CID 54598625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).