4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine

C12H22N4S2 — CID 103359390

IUPAC4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCC1CCN(C(C)C)C1
InChIInChI=1S/C12H22N4S2/c1-8(2)16-5-4-9(7-16)6-14-12-10(17-3)11(13)15-18-12/h8-9,14H,4-7H2,1-3H3,(H2,13,15)
InChIKeyUTYMCLAMUQQFRN-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.59
Rot. Bonds5

About 4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine

4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine (PubChem CID 103359390) has the molecular formula C12H22N4S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine
PubChem CID103359390
Molecular FormulaC12H22N4S2
Molecular Weight286.47 g/mol
Exact Mass286.13
IUPAC Name4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCC1CCN(C(C)C)C1
InChIInChI=1S/C12H22N4S2/c1-8(2)16-5-4-9(7-16)6-14-12-10(17-3)11(13)15-18-12/h8-9,14H,4-7H2,1-3H3,(H2,13,15)
InChIKeyUTYMCLAMUQQFRN-UHFFFAOYSA-N
XLogP2.59
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine (CID 103359390) is 4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine is CSc1c(N)nsc1NCC1CCN(C(C)C)C1.
What is the InChIKey of 4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine?
The InChIKey is UTYMCLAMUQQFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S2/c1-8(2)16-5-4-9(7-16)6-14-12-10(17-3)11(13)15-18-12/h8-9,14H,4-7H2,1-3H3,(H2,13,15).
What are the key properties of 4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine?
4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 286.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103359390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).