(2-methylphenyl)methylthiourea

C9H12N2S — CID 18399980

IUPAC(2-methylphenyl)methylthiourea
SMILESCc1ccccc1CNC(N)=S
InChIInChI=1S/C9H12N2S/c1-7-4-2-3-5-8(7)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)
InChIKeyYDAKEVOYUPFWFX-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.33
Rot. Bonds2

About (2-methylphenyl)methylthiourea

(2-methylphenyl)methylthiourea (PubChem CID 18399980) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is (2-methylphenyl)methylthiourea.

Molecular Properties

Compound Name(2-methylphenyl)methylthiourea
PubChem CID18399980
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name(2-methylphenyl)methylthiourea
SMILESCc1ccccc1CNC(N)=S
InChIInChI=1S/C9H12N2S/c1-7-4-2-3-5-8(7)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)
InChIKeyYDAKEVOYUPFWFX-UHFFFAOYSA-N
XLogP1.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.33
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

1,2-bis[(2-methylphenyl)methyl]guanidine
CID 19974401
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
[4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea
CID 87444701
(2-methylphenyl)methylhydrazine;hydrochloride
CID 42940672
(2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide
CID 58987437
2-[(2-methylphenyl)methylamino]oxyacetamide
CID 112672645
[(2-methylphenyl)methylamino]urea
CID 70588726
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
1-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 60912930
N-[(2-methylphenyl)methyl]ethanamine;hydrochloride
CID 17293898
(2S)-2-amino-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119270636

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methylthiourea?
The IUPAC name of (2-methylphenyl)methylthiourea (CID 18399980) is (2-methylphenyl)methylthiourea.
What is the SMILES notation for (2-methylphenyl)methylthiourea?
The canonical SMILES for (2-methylphenyl)methylthiourea is Cc1ccccc1CNC(N)=S.
What is the InChIKey of (2-methylphenyl)methylthiourea?
The InChIKey is YDAKEVOYUPFWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-7-4-2-3-5-8(7)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12).
What are the key properties of (2-methylphenyl)methylthiourea?
(2-methylphenyl)methylthiourea has a molecular weight of 180.28 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methylthiourea is sourced from PubChem (CID 18399980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).