methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate

C20H24N4O2S3 — CID 133269458

IUPACmethyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate
SMILESCS/C(=N\[C@@H]1CS(=O)(=O)C[C@H]1/N=C(/Nc1ccccc1)SC)Nc1ccccc1
InChIInChI=1S/C20H24N4O2S3/c1-27-19(21-15-9-5-3-6-10-15)23-17-13-29(25,26)14-18(17)24-20(28-2)22-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3,(H,21,23)(H,22,24)/t17-,18-/m1/s1
InChIKeyDBGVISYMTUTPHY-QZTJIDSGSA-N
MW448.64 g/mol
LogP3.81
Rot. Bonds4

About methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate

methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate (PubChem CID 133269458) has the molecular formula C20H24N4O2S3 and a molecular weight of 448.64 g/mol. Its IUPAC name is methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate
PubChem CID133269458
Molecular FormulaC20H24N4O2S3
Molecular Weight448.64 g/mol
Exact Mass448.11
IUPAC Namemethyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate
SMILESCS/C(=N\[C@@H]1CS(=O)(=O)C[C@H]1/N=C(/Nc1ccccc1)SC)Nc1ccccc1
InChIInChI=1S/C20H24N4O2S3/c1-27-19(21-15-9-5-3-6-10-15)23-17-13-29(25,26)14-18(17)24-20(28-2)22-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3,(H,21,23)(H,22,24)/t17-,18-/m1/s1
InChIKeyDBGVISYMTUTPHY-QZTJIDSGSA-N
XLogP3.81
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
CID 7721133
methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
CID 56625383
methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 18639098
1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea
CID 1369641
1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine
CID 116513399
methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate
CID 54294265
methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
CID 5369730
2-(1-methylpiperidin-4-yl)-1-phenylguanidine
CID 62362758
4-(benzylideneamino)-1,1-dioxothiolan-3-ol
CID 3750205
N-phenyl-3-propan-2-ylsulfanylpropanamide
CID 163921680
(1S)-2,2-dichloro-N-phenylcyclopropane-1-carboxamide
CID 7946169
cobalt;N-phenylacetamide
CID 158689050

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate?
The IUPAC name of methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate (CID 133269458) is methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate.
What is the SMILES notation for methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate?
The canonical SMILES for methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate is CS/C(=N\[C@@H]1CS(=O)(=O)C[C@H]1/N=C(/Nc1ccccc1)SC)Nc1ccccc1.
What is the InChIKey of methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate?
The InChIKey is DBGVISYMTUTPHY-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H24N4O2S3/c1-27-19(21-15-9-5-3-6-10-15)23-17-13-29(25,26)14-18(17)24-20(28-2)22-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3,(H,21,23)(H,22,24)/t17-,18-/m1/s1.
What are the key properties of methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate?
methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate has a molecular weight of 448.64 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate is sourced from PubChem (CID 133269458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).