methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate

C19H21N5O2S — CID 91139088

IUPACmethyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate
SMILESCSC(N)=N/N=C(/C)c1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H21N5O2S/c1-12(23-24-18(20)27-3)14-4-8-16(9-5-14)21-19(26)22-17-10-6-15(7-11-17)13(2)25/h4-11H,1-3H3,(H2,20,24)(H2,21,22,26)/b23-12-
InChIKeyPHUAMIPGOIUTRT-FMCGGJTJSA-N
MW383.48 g/mol
LogP3.93
Rot. Bonds5

About methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate

methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate (PubChem CID 91139088) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate
PubChem CID91139088
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Namemethyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate
SMILESCSC(N)=N/N=C(/C)c1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H21N5O2S/c1-12(23-24-18(20)27-3)14-4-8-16(9-5-14)21-19(26)22-17-10-6-15(7-11-17)13(2)25/h4-11H,1-3H3,(H2,20,24)(H2,21,22,26)/b23-12-
InChIKeyPHUAMIPGOIUTRT-FMCGGJTJSA-N
XLogP3.93
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91225385
1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 25131059
1-(4-chlorophenyl)-3-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 123405772
1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea
CID 91344269
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 74390808
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
CID 123570026
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 123506865
1-[4-(N-carbamimidoyl-C-methylcarbonimidoyl)phenyl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 59997764
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 74389792
1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 171358215
1-(4-acetylphenyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895413

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate (CID 91139088) is methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate is CSC(N)=N/N=C(/C)c1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate?
The InChIKey is PHUAMIPGOIUTRT-FMCGGJTJSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-12(23-24-18(20)27-3)14-4-8-16(9-5-14)21-19(26)22-17-10-6-15(7-11-17)13(2)25/h4-11H,1-3H3,(H2,20,24)(H2,21,22,26)/b23-12-.
What are the key properties of methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate?
methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate has a molecular weight of 383.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate is sourced from PubChem (CID 91139088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).