N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide

C16H22N4O3S2 — CID 1226675

IUPACN-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)CC1
InChIInChI=1S/C16H22N4O3S2/c1-19-8-10-20(11-9-19)25(22,23)14-6-4-13(5-7-14)17-16(24)18-15(21)12-2-3-12/h4-7,12H,2-3,8-11H2,1H3,(H2,17,18,21,24)
InChIKeyVFHZKZMFBISMLQ-UHFFFAOYSA-N
MW382.51 g/mol
LogP0.85
Rot. Bonds4

About N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide

N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide (PubChem CID 1226675) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
PubChem CID1226675
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)CC1
InChIInChI=1S/C16H22N4O3S2/c1-19-8-10-20(11-9-19)25(22,23)14-6-4-13(5-7-14)17-16(24)18-15(21)12-2-3-12/h4-7,12H,2-3,8-11H2,1H3,(H2,17,18,21,24)
InChIKeyVFHZKZMFBISMLQ-UHFFFAOYSA-N
XLogP0.85
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 4778202
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778586
2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3158623
1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea
CID 25238406
1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride
CID 163329884
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6211762
2-cyclopentyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 54786281

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide (CID 1226675) is N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide is CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide?
The InChIKey is VFHZKZMFBISMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-19-8-10-20(11-9-19)25(22,23)14-6-4-13(5-7-14)17-16(24)18-15(21)12-2-3-12/h4-7,12H,2-3,8-11H2,1H3,(H2,17,18,21,24).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide?
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide has a molecular weight of 382.51 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 1226675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).