4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine

C20H29N3OS2 — CID 171544400

IUPAC4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine
SMILESCN(C)Sc1ccc(S)cc1.CN(CC1(C)COC1)c1ccccc1N
InChIInChI=1S/C12H18N2O.C8H11NS2/c1-12(8-15-9-12)7-14(2)11-6-4-3-5-10(11)13;1-9(2)11-8-5-3-7(10)4-6-8/h3-6H,7-9,13H2,1-2H3;3-6,10H,1-2H3
InChIKeyZYKCPAGOKHFJAS-UHFFFAOYSA-N
MW391.61 g/mol
LogP4.29
Rot. Bonds5

About 4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine

4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine (PubChem CID 171544400) has the molecular formula C20H29N3OS2 and a molecular weight of 391.61 g/mol. Its IUPAC name is 4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine
PubChem CID171544400
Molecular FormulaC20H29N3OS2
Molecular Weight391.61 g/mol
Exact Mass391.18
IUPAC Name4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine
SMILESCN(C)Sc1ccc(S)cc1.CN(CC1(C)COC1)c1ccccc1N
InChIInChI=1S/C12H18N2O.C8H11NS2/c1-12(8-15-9-12)7-14(2)11-6-4-3-5-10(11)13;1-9(2)11-8-5-3-7(10)4-6-8/h3-6H,7-9,13H2,1-2H3;3-6,10H,1-2H3
InChIKeyZYKCPAGOKHFJAS-UHFFFAOYSA-N
XLogP4.29
TPSA41.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.61
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine (CID 171544400) is 4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine is CN(C)Sc1ccc(S)cc1.CN(CC1(C)COC1)c1ccccc1N.
What is the InChIKey of 4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is ZYKCPAGOKHFJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.C8H11NS2/c1-12(8-15-9-12)7-14(2)11-6-4-3-5-10(11)13;1-9(2)11-8-5-3-7(10)4-6-8/h3-6H,7-9,13H2,1-2H3;3-6,10H,1-2H3.
What are the key properties of 4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine?
4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 391.61 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminosulfanyl)benzenethiol;2-N-methyl-2-N-[(3-methyloxetan-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 171544400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).