[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid

C12H17NO2S — CID 115170588

IUPAC[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid
SMILESCOc1cccc(C(C)(C)CNC(=O)S)c1
InChIInChI=1S/C12H17NO2S/c1-12(2,8-13-11(14)16)9-5-4-6-10(7-9)15-3/h4-7H,8H2,1-3H3,(H2,13,14,16)
InChIKeyNVGNAGDLORHTGM-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.61
Rot. Bonds4

About [2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid

[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid (PubChem CID 115170588) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid
PubChem CID115170588
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid
SMILESCOc1cccc(C(C)(C)CNC(=O)S)c1
InChIInChI=1S/C12H17NO2S/c1-12(2,8-13-11(14)16)9-5-4-6-10(7-9)15-3/h4-7H,8H2,1-3H3,(H2,13,14,16)
InChIKeyNVGNAGDLORHTGM-UHFFFAOYSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide
CID 115172833
3-amino-N-[2-(3-methoxyphenyl)-2-methylpropyl]butanamide;hydrochloride
CID 120873398
(2-methyl-2-phenylpropyl)carbamothioic S-acid
CID 115170506
3-N-[2-(3-methoxyphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115135089
2-(3-methoxyphenyl)-2-methylpropan-1-amine;hydrochloride
CID 67605594
2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
N'-[2-(3-methoxyphenyl)-2-methylpropyl]-2-methylpropane-1,3-diamine
CID 115198963
N'-[2-(3-methoxyphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201631
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
(2R)-3-methoxy-2-(3-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 11085823
ethyl 3-hydroxy-3,3-bis(3-methoxyphenyl)propanoate
CID 22743437

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid?
The IUPAC name of [2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid (CID 115170588) is [2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid?
The canonical SMILES for [2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid is COc1cccc(C(C)(C)CNC(=O)S)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid?
The InChIKey is NVGNAGDLORHTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,8-13-11(14)16)9-5-4-6-10(7-9)15-3/h4-7H,8H2,1-3H3,(H2,13,14,16).
What are the key properties of [2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid?
[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid has a molecular weight of 239.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid is sourced from PubChem (CID 115170588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).