O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate

C27H44N2O2S2 — CID 174773379

IUPACO-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate
SMILESCCCCCCCCCc1ccccc1OC(=S)C(N)C1(C)CC(OC(N)=S)CC(C)(C)C1
InChIInChI=1S/C27H44N2O2S2/c1-5-6-7-8-9-10-11-14-20-15-12-13-16-22(20)31-24(32)23(28)27(4)18-21(30-25(29)33)17-26(2,3)19-27/h12-13,15-16,21,23H,5-11,14,17-19,28H2,1-4H3,(H2,29,33)
InChIKeyGOVOFAYQTOKTOR-UHFFFAOYSA-N
MW492.80 g/mol
LogP6.86
Rot. Bonds12

About O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate

O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate (PubChem CID 174773379) has the molecular formula C27H44N2O2S2 and a molecular weight of 492.80 g/mol. Its IUPAC name is O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate.

Molecular Properties

Compound NameO-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate
PubChem CID174773379
Molecular FormulaC27H44N2O2S2
Molecular Weight492.80 g/mol
Exact Mass492.28
IUPAC NameO-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate
SMILESCCCCCCCCCc1ccccc1OC(=S)C(N)C1(C)CC(OC(N)=S)CC(C)(C)C1
InChIInChI=1S/C27H44N2O2S2/c1-5-6-7-8-9-10-11-14-20-15-12-13-16-22(20)31-24(32)23(28)27(4)18-21(30-25(29)33)17-26(2,3)19-27/h12-13,15-16,21,23H,5-11,14,17-19,28H2,1-4H3,(H2,29,33)
InChIKeyGOVOFAYQTOKTOR-UHFFFAOYSA-N
XLogP6.86
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate
CID 174733216
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate
CID 67997489
(2-hexylphenyl) propanoate
CID 173224312
O-(2-butylphenyl) carbamothioate;carbamothioic S-acid
CID 87663702
butyl (2-decylphenyl) carbonate
CID 67182932
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-dodecylphenyl) 2-phosphanyloxyacetate
CID 19783925
1-(2-dodecylphenoxy)ethanol
CID 175113805
(2-octylphenoxy)phosphane
CID 163637323
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-butylphenyl) hexyl carbonate
CID 67178148

Frequently Asked Questions

What is the IUPAC name of O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate?
The IUPAC name of O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate (CID 174773379) is O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate.
What is the SMILES notation for O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate?
The canonical SMILES for O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate is CCCCCCCCCc1ccccc1OC(=S)C(N)C1(C)CC(OC(N)=S)CC(C)(C)C1.
What is the InChIKey of O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate?
The InChIKey is GOVOFAYQTOKTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O2S2/c1-5-6-7-8-9-10-11-14-20-15-12-13-16-22(20)31-24(32)23(28)27(4)18-21(30-25(29)33)17-26(2,3)19-27/h12-13,15-16,21,23H,5-11,14,17-19,28H2,1-4H3,(H2,29,33).
What are the key properties of O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate?
O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate has a molecular weight of 492.80 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-nonylphenyl) 2-amino-2-(5-carbamothioyloxy-1,3,3-trimethylcyclohexyl)ethanethioate is sourced from PubChem (CID 174773379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).