1-[4-(aminomethyl)phenyl]-1-methylthiourea

C9H13N3S — CID 174434735

IUPAC1-[4-(aminomethyl)phenyl]-1-methylthiourea
SMILESCN(C(N)=S)c1ccc(CN)cc1
InChIInChI=1S/C9H13N3S/c1-12(9(11)13)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3,(H2,11,13)
InChIKeyPZXFWEAWKLUUOO-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.83
Rot. Bonds2

About 1-[4-(aminomethyl)phenyl]-1-methylthiourea

1-[4-(aminomethyl)phenyl]-1-methylthiourea (PubChem CID 174434735) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-1-methylthiourea
PubChem CID174434735
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-[4-(aminomethyl)phenyl]-1-methylthiourea
SMILESCN(C(N)=S)c1ccc(CN)cc1
InChIInChI=1S/C9H13N3S/c1-12(9(11)13)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3,(H2,11,13)
InChIKeyPZXFWEAWKLUUOO-UHFFFAOYSA-N
XLogP0.83
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)phenyl]-N,2-dimethylpropanamide
CID 28755580
4-(aminomethyl)-N,N-dimethylaniline;methane;dihydrochloride
CID 123134602
N-[4-(aminomethyl)phenyl]-3-chloro-N-methylbenzamide
CID 28755656
N-[4-(aminomethyl)phenyl]-N-methyl-2-phenylacetamide
CID 28755638
2-[4-(aminomethyl)phenyl]-N-methyl-N-(4-methylphenyl)acetamide
CID 63590516
N-[4-(aminomethyl)phenyl]-2-ethoxy-N-methylacetamide
CID 43275430
N-[4-(aminomethyl)phenyl]-3-(dimethylamino)-N-methylbenzamide
CID 43275421
N-[4-(aminomethyl)phenyl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 28755644
N-[4-(aminomethyl)phenyl]-3-methoxy-N,3-dimethylbutanamide
CID 103017349
N-[4-(aminomethyl)phenyl]-N,2-dimethyl-2-phenylpropanamide
CID 43275450
N-[4-(aminomethyl)phenyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949854
1-[4-(aminomethyl)phenyl]-3-cyclobutyl-1-methylurea
CID 116658108

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-1-methylthiourea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-1-methylthiourea (CID 174434735) is 1-[4-(aminomethyl)phenyl]-1-methylthiourea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-1-methylthiourea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-1-methylthiourea is CN(C(N)=S)c1ccc(CN)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-1-methylthiourea?
The InChIKey is PZXFWEAWKLUUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-12(9(11)13)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3,(H2,11,13).
What are the key properties of 1-[4-(aminomethyl)phenyl]-1-methylthiourea?
1-[4-(aminomethyl)phenyl]-1-methylthiourea has a molecular weight of 195.29 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-1-methylthiourea is sourced from PubChem (CID 174434735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).