2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate

C24H27N4O5PS — CID 118405528

IUPAC2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
SMILESCSCCOC(=O)NC(c1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H27N4O5PS/c1-35-17-16-31-24(29)28-22(18-12-14-19(15-13-18)27-23(25)26)34(30,32-20-8-4-2-5-9-20)33-21-10-6-3-7-11-21/h2-15,22H,16-17H2,1H3,(H,28,29)(H4,25,26,27)
InChIKeyIJYQOSWGXGAHQV-UHFFFAOYSA-N
MW514.54 g/mol
LogP5.03
Rot. Bonds11

About 2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate

2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate (PubChem CID 118405528) has the molecular formula C24H27N4O5PS and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate.

Molecular Properties

Compound Name2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
PubChem CID118405528
Molecular FormulaC24H27N4O5PS
Molecular Weight514.54 g/mol
Exact Mass514.14
IUPAC Name2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
SMILESCSCCOC(=O)NC(c1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H27N4O5PS/c1-35-17-16-31-24(29)28-22(18-12-14-19(15-13-18)27-23(25)26)34(30,32-20-8-4-2-5-9-20)33-21-10-6-3-7-11-21/h2-15,22H,16-17H2,1H3,(H,28,29)(H4,25,26,27)
InChIKeyIJYQOSWGXGAHQV-UHFFFAOYSA-N
XLogP5.03
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 89158181
(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 155537767
benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 11548492
2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 90006451
[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid
CID 102076625
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 89158536
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
CID 165437259
benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10723348
benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10604291
methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate
CID 155519810

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?
The IUPAC name of 2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate (CID 118405528) is 2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate.
What is the SMILES notation for 2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?
The canonical SMILES for 2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate is CSCCOC(=O)NC(c1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?
The InChIKey is IJYQOSWGXGAHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N4O5PS/c1-35-17-16-31-24(29)28-22(18-12-14-19(15-13-18)27-23(25)26)34(30,32-20-8-4-2-5-9-20)33-21-10-6-3-7-11-21/h2-15,22H,16-17H2,1H3,(H,28,29)(H4,25,26,27).
What are the key properties of 2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?
2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate has a molecular weight of 514.54 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate is sourced from PubChem (CID 118405528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).