1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea

C9H12BrN3OS — CID 13260652

IUPAC1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NN)cc1Br
InChIInChI=1S/C9H12BrN3OS/c1-14-8-3-2-6(4-7(8)10)5-12-9(15)13-11/h2-4H,5,11H2,1H3,(H2,12,13,15)
InChIKeyPYFXOLSTFROLGO-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.30
Rot. Bonds3

About 1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea

1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea (PubChem CID 13260652) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is 1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea
PubChem CID13260652
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NN)cc1Br
InChIInChI=1S/C9H12BrN3OS/c1-14-8-3-2-6(4-7(8)10)5-12-9(15)13-11/h2-4H,5,11H2,1H3,(H2,12,13,15)
InChIKeyPYFXOLSTFROLGO-UHFFFAOYSA-N
XLogP1.30
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
1-amino-3-[(3-methoxyphenyl)methyl]thiourea
CID 58338480
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide
CID 115154174
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135804048
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide
CID 115162492
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
2-[(3-bromo-4-methoxyphenyl)methylamino]oxyacetamide
CID 112672945

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea (CID 13260652) is 1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NN)cc1Br.
What is the InChIKey of 1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea?
The InChIKey is PYFXOLSTFROLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c1-14-8-3-2-6(4-7(8)10)5-12-9(15)13-11/h2-4H,5,11H2,1H3,(H2,12,13,15).
What are the key properties of 1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea?
1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea has a molecular weight of 290.19 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 13260652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).