1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride

C18H23ClN4O2S — CID 120573021

IUPAC1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride
SMILESCC1NCCN(C(=O)c2ccc(NC(=O)Nc3ccccc3)s2)C1C.Cl
InChIInChI=1S/C18H22N4O2S.ClH/c1-12-13(2)22(11-10-19-12)17(23)15-8-9-16(25-15)21-18(24)20-14-6-4-3-5-7-14;/h3-9,12-13,19H,10-11H2,1-2H3,(H2,20,21,24);1H
InChIKeyBUBPIWHWRGHSPG-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.64
Rot. Bonds3

About 1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride

1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride (PubChem CID 120573021) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride.

Molecular Properties

Compound Name1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride
PubChem CID120573021
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride
SMILESCC1NCCN(C(=O)c2ccc(NC(=O)Nc3ccccc3)s2)C1C.Cl
InChIInChI=1S/C18H22N4O2S.ClH/c1-12-13(2)22(11-10-19-12)17(23)15-8-9-16(25-15)21-18(24)20-14-6-4-3-5-7-14;/h3-9,12-13,19H,10-11H2,1-2H3,(H2,20,21,24);1H
InChIKeyBUBPIWHWRGHSPG-UHFFFAOYSA-N
XLogP3.64
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-3-[5-(piperazine-1-carbonyl)thiophen-2-yl]urea
CID 119401684
1-[5-(4-aminopiperidine-1-carbonyl)thiophen-2-yl]-3-phenylurea
CID 119374573
1-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]thiophen-2-yl]-3-phenylurea;hydrochloride
CID 119518568
ethyl (2R)-1-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]pyrrolidine-2-carboxylate
CID 97260222
5-(phenylcarbamoylamino)-N-piperidin-4-ylthiophene-2-carboxamide;hydrochloride
CID 119387776
(2,3-dimethylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 120571312
(2,3-dimethylpiperazin-1-yl)-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120569349
6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174428
1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea
CID 78846884
1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea
CID 78849231
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 120571289
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849662

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride?
The IUPAC name of 1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride (CID 120573021) is 1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride.
What is the SMILES notation for 1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride?
The canonical SMILES for 1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride is CC1NCCN(C(=O)c2ccc(NC(=O)Nc3ccccc3)s2)C1C.Cl.
What is the InChIKey of 1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride?
The InChIKey is BUBPIWHWRGHSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.ClH/c1-12-13(2)22(11-10-19-12)17(23)15-8-9-16(25-15)21-18(24)20-14-6-4-3-5-7-14;/h3-9,12-13,19H,10-11H2,1-2H3,(H2,20,21,24);1H.
What are the key properties of 1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride?
1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride has a molecular weight of 394.93 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride is sourced from PubChem (CID 120573021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).