O-methyl 4-(dimethylamino)benzenecarbothioate

C10H13NOS — CID 46872087

IUPACO-methyl 4-(dimethylamino)benzenecarbothioate
SMILESCOC(=S)c1ccc(N(C)C)cc1
InChIInChI=1S/C10H13NOS/c1-11(2)9-6-4-8(5-7-9)10(13)12-3/h4-7H,1-3H3
InChIKeyTYTMAAUWCVPBKO-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.07
Rot. Bonds2

About O-methyl 4-(dimethylamino)benzenecarbothioate

O-methyl 4-(dimethylamino)benzenecarbothioate (PubChem CID 46872087) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is O-methyl 4-(dimethylamino)benzenecarbothioate.

Molecular Properties

Compound NameO-methyl 4-(dimethylamino)benzenecarbothioate
PubChem CID46872087
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameO-methyl 4-(dimethylamino)benzenecarbothioate
SMILESCOC(=S)c1ccc(N(C)C)cc1
InChIInChI=1S/C10H13NOS/c1-11(2)9-6-4-8(5-7-9)10(13)12-3/h4-7H,1-3H3
InChIKeyTYTMAAUWCVPBKO-UHFFFAOYSA-N
XLogP2.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-ethylbenzenecarbothioamide
CID 154190150
1-[4-(dimethylamino)phenyl]-2-phenylethane-1,2-dithione
CID 14817511
CID 102282703
CID 102282703
[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 2140180
1,2-bis[4-(dimethylamino)phenyl]ethene-1,2-dithiol
CID 72743774
N,N-dimethyl-4-[(Z)-3-phenylbut-2-en-2-yl]aniline
CID 21335817
4-(dimethylamino)-N-propan-2-ylbenzamide
CID 18712040
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
4-(dimethylamino)-N-[[[4-(dimethylamino)benzoyl]amino]carbamothioyl]benzamide
CID 24788094
methyl 2-[[4-(dimethylamino)benzoyl]amino]acetate
CID 27682246
CID 69241188
CID 69241188
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide
CID 102005389

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-(dimethylamino)benzenecarbothioate?
The IUPAC name of O-methyl 4-(dimethylamino)benzenecarbothioate (CID 46872087) is O-methyl 4-(dimethylamino)benzenecarbothioate.
What is the SMILES notation for O-methyl 4-(dimethylamino)benzenecarbothioate?
The canonical SMILES for O-methyl 4-(dimethylamino)benzenecarbothioate is COC(=S)c1ccc(N(C)C)cc1.
What is the InChIKey of O-methyl 4-(dimethylamino)benzenecarbothioate?
The InChIKey is TYTMAAUWCVPBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-11(2)9-6-4-8(5-7-9)10(13)12-3/h4-7H,1-3H3.
What are the key properties of O-methyl 4-(dimethylamino)benzenecarbothioate?
O-methyl 4-(dimethylamino)benzenecarbothioate has a molecular weight of 195.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-(dimethylamino)benzenecarbothioate is sourced from PubChem (CID 46872087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).