(4-methylphenyl)methylthiourea;hydrochloride

C9H13ClN2S — CID 22226303

IUPAC(4-methylphenyl)methylthiourea;hydrochloride
SMILESCc1ccc(CNC(N)=S)cc1.Cl
InChIInChI=1S/C9H12N2S.ClH/c1-7-2-4-8(5-3-7)6-11-9(10)12;/h2-5H,6H2,1H3,(H3,10,11,12);1H
InChIKeyYNMVMXJUHDOMKK-UHFFFAOYSA-N
MW216.74 g/mol
LogP1.75
Rot. Bonds2

About (4-methylphenyl)methylthiourea;hydrochloride

(4-methylphenyl)methylthiourea;hydrochloride (PubChem CID 22226303) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is (4-methylphenyl)methylthiourea;hydrochloride.

Molecular Properties

Compound Name(4-methylphenyl)methylthiourea;hydrochloride
PubChem CID22226303
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name(4-methylphenyl)methylthiourea;hydrochloride
SMILESCc1ccc(CNC(N)=S)cc1.Cl
InChIInChI=1S/C9H12N2S.ClH/c1-7-2-4-8(5-3-7)6-11-9(10)12;/h2-5H,6H2,1H3,(H3,10,11,12);1H
InChIKeyYNMVMXJUHDOMKK-UHFFFAOYSA-N
XLogP1.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)ethylthiourea
CID 23143314
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
sodium;benzylthiourea;hydride
CID 173079334
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride
CID 159987936
N-[(4-methylphenyl)methyl]-2-phenylethanethioamide
CID 102012463
[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
CID 87439474
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
[(4-methylphenyl)methylamino]urea;hydrochloride
CID 68654068
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methylthiourea;hydrochloride?
The IUPAC name of (4-methylphenyl)methylthiourea;hydrochloride (CID 22226303) is (4-methylphenyl)methylthiourea;hydrochloride.
What is the SMILES notation for (4-methylphenyl)methylthiourea;hydrochloride?
The canonical SMILES for (4-methylphenyl)methylthiourea;hydrochloride is Cc1ccc(CNC(N)=S)cc1.Cl.
What is the InChIKey of (4-methylphenyl)methylthiourea;hydrochloride?
The InChIKey is YNMVMXJUHDOMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S.ClH/c1-7-2-4-8(5-3-7)6-11-9(10)12;/h2-5H,6H2,1H3,(H3,10,11,12);1H.
What are the key properties of (4-methylphenyl)methylthiourea;hydrochloride?
(4-methylphenyl)methylthiourea;hydrochloride has a molecular weight of 216.74 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methylthiourea;hydrochloride is sourced from PubChem (CID 22226303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).