cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate

C30H35NO2S3 — CID 87469412

IUPACcyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate
SMILESCOc1cccc(SC(C/C(=N/c2ccccc2)SCC2CCCCC2)Sc2cccc(OC)c2)c1
InChIInChI=1S/C30H35NO2S3/c1-32-25-15-9-17-27(19-25)35-30(36-28-18-10-16-26(20-28)33-2)21-29(31-24-13-7-4-8-14-24)34-22-23-11-5-3-6-12-23/h4,7-10,13-20,23,30H,3,5-6,11-12,21-22H2,1-2H3/b31-29-
InChIKeyDQYQCCNJBSTZSQ-YCNYHXFESA-N
MW537.82 g/mol
LogP9.35
Rot. Bonds11

About cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate

cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate (PubChem CID 87469412) has the molecular formula C30H35NO2S3 and a molecular weight of 537.82 g/mol. Its IUPAC name is cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate
PubChem CID87469412
Molecular FormulaC30H35NO2S3
Molecular Weight537.82 g/mol
Exact Mass537.18
IUPAC Namecyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate
SMILESCOc1cccc(SC(C/C(=N/c2ccccc2)SCC2CCCCC2)Sc2cccc(OC)c2)c1
InChIInChI=1S/C30H35NO2S3/c1-32-25-15-9-17-27(19-25)35-30(36-28-18-10-16-26(20-28)33-2)21-29(31-24-13-7-4-8-14-24)34-22-23-11-5-3-6-12-23/h4,7-10,13-20,23,30H,3,5-6,11-12,21-22H2,1-2H3/b31-29-
InChIKeyDQYQCCNJBSTZSQ-YCNYHXFESA-N
XLogP9.35
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate
CID 87469496
cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 59648473
3-amino-3-cyclopropyl-2-(3-methoxyphenyl)sulfanylpropan-1-ol
CID 114370075
cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173087044
1-(3-methoxyphenyl)sulfanylethanol
CID 53443542
2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 64812986
3-methoxy-N'-phenylbenzenecarboximidamide
CID 70654752
cyclohexylmethyl N-(3-methoxyphenyl)-N-phenylcarbamate
CID 143865566
2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanamide
CID 63917104
cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775712
(1R)-N-(cycloheptylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81375787

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate?
The IUPAC name of cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate (CID 87469412) is cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate.
What is the SMILES notation for cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate?
The canonical SMILES for cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate is COc1cccc(SC(C/C(=N/c2ccccc2)SCC2CCCCC2)Sc2cccc(OC)c2)c1.
What is the InChIKey of cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate?
The InChIKey is DQYQCCNJBSTZSQ-YCNYHXFESA-N. The full InChI is InChI=1S/C30H35NO2S3/c1-32-25-15-9-17-27(19-25)35-30(36-28-18-10-16-26(20-28)33-2)21-29(31-24-13-7-4-8-14-24)34-22-23-11-5-3-6-12-23/h4,7-10,13-20,23,30H,3,5-6,11-12,21-22H2,1-2H3/b31-29-.
What are the key properties of cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate?
cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate has a molecular weight of 537.82 g/mol, XLogP of 9.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate is sourced from PubChem (CID 87469412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).