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

C12H22N6OS — CID 47191783

IUPAC1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCN1CCN(C(C)(C)CNC(=O)Nc2nncs2)CC1
InChIInChI=1S/C12H22N6OS/c1-12(2,18-6-4-17(3)5-7-18)8-13-10(19)15-11-16-14-9-20-11/h9H,4-8H2,1-3H3,(H2,13,15,16,19)
InChIKeySZSQAGIVLABUFT-UHFFFAOYSA-N
MW298.42 g/mol
LogP0.69
Rot. Bonds4

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

1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 47191783) has the molecular formula C12H22N6OS and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID47191783
Molecular FormulaC12H22N6OS
Molecular Weight298.42 g/mol
Exact Mass298.16
IUPAC Name1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCN1CCN(C(C)(C)CNC(=O)Nc2nncs2)CC1
InChIInChI=1S/C12H22N6OS/c1-12(2,18-6-4-17(3)5-7-18)8-13-10(19)15-11-16-14-9-20-11/h9H,4-8H2,1-3H3,(H2,13,15,16,19)
InChIKeySZSQAGIVLABUFT-UHFFFAOYSA-N
XLogP0.69
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea
CID 47191554
1-[2-(4-Acetylpiperazin-1-yl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 47215236
1-[2-Methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 53499940
1-(1-Methylpiperidin-3-yl)-3-(1,3,4-thiadiazol-2-yl)urea
CID 47349256
1-[(3R)-1-methylpiperidin-3-yl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 68065488
1-[(3R)-1-propan-2-ylpiperidin-3-yl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 68065971
1-[5-(4-Ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-propan-2-ylurea
CID 68235275
ethane;1-[(3R)-1-methylpiperidin-3-yl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 144107171
(3R)-3-(cyclopropylamino)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 176370115
4-(dimethylsulfamoyl)-N-(1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
CID 45820001
4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
CID 45820092
2-methyl-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 45820175

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 47191783) is 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea is CN1CCN(C(C)(C)CNC(=O)Nc2nncs2)CC1.
What is the InChIKey of 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is SZSQAGIVLABUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6OS/c1-12(2,18-6-4-17(3)5-7-18)8-13-10(19)15-11-16-14-9-20-11/h9H,4-8H2,1-3H3,(H2,13,15,16,19).
What are the key properties of 1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 298.42 g/mol, XLogP of 0.69, 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-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 47191783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).