(2-methoxy-4-propan-2-ylanilino)methanethiol

C11H17NOS — CID 115227622

IUPAC(2-methoxy-4-propan-2-ylanilino)methanethiol
SMILESCOc1cc(C(C)C)ccc1NCS
InChIInChI=1S/C11H17NOS/c1-8(2)9-4-5-10(12-7-14)11(6-9)13-3/h4-6,8,12,14H,7H2,1-3H3
InChIKeyXVBUHYXIXIARJK-UHFFFAOYSA-N
MW211.33 g/mol
LogP3.12
Rot. Bonds4

About (2-methoxy-4-propan-2-ylanilino)methanethiol

(2-methoxy-4-propan-2-ylanilino)methanethiol (PubChem CID 115227622) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is (2-methoxy-4-propan-2-ylanilino)methanethiol.

Molecular Properties

Compound Name(2-methoxy-4-propan-2-ylanilino)methanethiol
PubChem CID115227622
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name(2-methoxy-4-propan-2-ylanilino)methanethiol
SMILESCOc1cc(C(C)C)ccc1NCS
InChIInChI=1S/C11H17NOS/c1-8(2)9-4-5-10(12-7-14)11(6-9)13-3/h4-6,8,12,14H,7H2,1-3H3
InChIKeyXVBUHYXIXIARJK-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2-methoxy-4-propan-2-ylphenyl)-N-methylbutane-1,4-diamine
CID 115201692
3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
CID 115136415
N-(2-methoxy-4-propan-2-ylphenyl)propanamide
CID 110777573
4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid
CID 115220531
1-[(2-methoxy-4-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242735
[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol
CID 115227896
2-cyano-N-(2-methoxy-4-propan-2-ylphenyl)butanamide
CID 115188135
1-amino-N-(2-methoxy-4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 115189608
(2,5-dimethoxy-4-methylanilino)methanethiol
CID 115227630
(2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol
CID 116954517
2-[(2-methoxy-5-propan-2-ylanilino)methyl]butanoic acid
CID 115249687
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-propan-2-ylanilino)methanethiol?
The IUPAC name of (2-methoxy-4-propan-2-ylanilino)methanethiol (CID 115227622) is (2-methoxy-4-propan-2-ylanilino)methanethiol.
What is the SMILES notation for (2-methoxy-4-propan-2-ylanilino)methanethiol?
The canonical SMILES for (2-methoxy-4-propan-2-ylanilino)methanethiol is COc1cc(C(C)C)ccc1NCS.
What is the InChIKey of (2-methoxy-4-propan-2-ylanilino)methanethiol?
The InChIKey is XVBUHYXIXIARJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-8(2)9-4-5-10(12-7-14)11(6-9)13-3/h4-6,8,12,14H,7H2,1-3H3.
What are the key properties of (2-methoxy-4-propan-2-ylanilino)methanethiol?
(2-methoxy-4-propan-2-ylanilino)methanethiol has a molecular weight of 211.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-propan-2-ylanilino)methanethiol is sourced from PubChem (CID 115227622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).