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

C12H17ClN4S — CID 169360063

IUPAC[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea
SMILESCN1CCN(c2ccc(NC(N)=S)c(Cl)c2)CC1
InChIInChI=1S/C12H17ClN4S/c1-16-4-6-17(7-5-16)9-2-3-11(10(13)8-9)15-12(14)18/h2-3,8H,4-7H2,1H3,(H3,14,15,18)
InChIKeyOWSJRTSYWRNBKM-UHFFFAOYSA-N
MW284.82 g/mol
LogP1.75
Rot. Bonds2

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

[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea (PubChem CID 169360063) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is [2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea
PubChem CID169360063
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC Name[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea
SMILESCN1CCN(c2ccc(NC(N)=S)c(Cl)c2)CC1
InChIInChI=1S/C12H17ClN4S/c1-16-4-6-17(7-5-16)9-2-3-11(10(13)8-9)15-12(14)18/h2-3,8H,4-7H2,1H3,(H3,14,15,18)
InChIKeyOWSJRTSYWRNBKM-UHFFFAOYSA-N
XLogP1.75
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 51.75
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

[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169357403
tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250
[2-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 4275618
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 62945829
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268
3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 169358475
(2-chloro-4-fluorophenyl)thiourea
CID 28888219
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea
CID 169357396
2,5-dichloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559242

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The IUPAC name of [2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea (CID 169360063) is [2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea.
What is the SMILES notation for [2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The canonical SMILES for [2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea is CN1CCN(c2ccc(NC(N)=S)c(Cl)c2)CC1.
What is the InChIKey of [2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The InChIKey is OWSJRTSYWRNBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-16-4-6-17(7-5-16)9-2-3-11(10(13)8-9)15-12(14)18/h2-3,8H,4-7H2,1H3,(H3,14,15,18).
What are the key properties of [2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea?
[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea has a molecular weight of 284.82 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea is sourced from PubChem (CID 169360063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).