1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

C13H24N6OS — CID 53499940

IUPAC1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1nnc(NC(=O)NCC(C)(C)N2CCN(C)CC2)s1
InChIInChI=1S/C13H24N6OS/c1-10-16-17-12(21-10)15-11(20)14-9-13(2,3)19-7-5-18(4)6-8-19/h5-9H2,1-4H3,(H2,14,15,17,20)
InChIKeyJCGMMDWYEPSPHN-UHFFFAOYSA-N
MW312.44 g/mol
LogP0.99
Rot. Bonds4

About 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 53499940) has the molecular formula C13H24N6OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID53499940
Molecular FormulaC13H24N6OS
Molecular Weight312.44 g/mol
Exact Mass312.17
IUPAC Name1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1nnc(NC(=O)NCC(C)(C)N2CCN(C)CC2)s1
InChIInChI=1S/C13H24N6OS/c1-10-16-17-12(21-10)15-11(20)14-9-13(2,3)19-7-5-18(4)6-8-19/h5-9H2,1-4H3,(H2,14,15,17,20)
InChIKeyJCGMMDWYEPSPHN-UHFFFAOYSA-N
XLogP0.99
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (CID 53499940) is 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is Cc1nnc(NC(=O)NCC(C)(C)N2CCN(C)CC2)s1.
What is the InChIKey of 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is JCGMMDWYEPSPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6OS/c1-10-16-17-12(21-10)15-11(20)14-9-13(2,3)19-7-5-18(4)6-8-19/h5-9H2,1-4H3,(H2,14,15,17,20).
What are the key properties of 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 312.44 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 53499940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).