[2-(4-methylpiperazin-1-yl)phenyl]thiourea

C12H18N4S — CID 4275618

IUPAC[2-(4-methylpiperazin-1-yl)phenyl]thiourea
SMILESCN1CCN(c2ccccc2NC(N)=S)CC1
InChIInChI=1S/C12H18N4S/c1-15-6-8-16(9-7-15)11-5-3-2-4-10(11)14-12(13)17/h2-5H,6-9H2,1H3,(H3,13,14,17)
InChIKeyNFRZHXOKRVFERQ-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.09
Rot. Bonds2

About [2-(4-methylpiperazin-1-yl)phenyl]thiourea

[2-(4-methylpiperazin-1-yl)phenyl]thiourea (PubChem CID 4275618) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)phenyl]thiourea
PubChem CID4275618
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name[2-(4-methylpiperazin-1-yl)phenyl]thiourea
SMILESCN1CCN(c2ccccc2NC(N)=S)CC1
InChIInChI=1S/C12H18N4S/c1-15-6-8-16(9-7-15)11-5-3-2-4-10(11)14-12(13)17/h2-5H,6-9H2,1H3,(H3,13,14,17)
InChIKeyNFRZHXOKRVFERQ-UHFFFAOYSA-N
XLogP1.09
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 169358475
[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea
CID 169357396
1-[2-(4-methylpiperazin-1-yl)phenyl]-3-phenylurea
CID 41430695
3-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4288614
3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3547605
2-methoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 935026
[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea
CID 59337688
1-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 110907910
[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169360063
3,4,5-triethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3900124
N-[2-(4-methylpiperazin-1-yl)phenyl]-1-phenylcyclopentane-1-carboxamide
CID 9119487
6-chloro-N-[2-(4-methylpiperazin-1-yl)phenyl]pyrazine-2-carboxamide
CID 57327107

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)phenyl]thiourea?
The IUPAC name of [2-(4-methylpiperazin-1-yl)phenyl]thiourea (CID 4275618) is [2-(4-methylpiperazin-1-yl)phenyl]thiourea.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)phenyl]thiourea?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)phenyl]thiourea is CN1CCN(c2ccccc2NC(N)=S)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)phenyl]thiourea?
The InChIKey is NFRZHXOKRVFERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-15-6-8-16(9-7-15)11-5-3-2-4-10(11)14-12(13)17/h2-5H,6-9H2,1H3,(H3,13,14,17).
What are the key properties of [2-(4-methylpiperazin-1-yl)phenyl]thiourea?
[2-(4-methylpiperazin-1-yl)phenyl]thiourea has a molecular weight of 250.37 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)phenyl]thiourea is sourced from PubChem (CID 4275618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).