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

C9H13N3OS — CID 58338480

IUPAC1-amino-3-[(3-methoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CNC(=S)NN)c1
InChIInChI=1S/C9H13N3OS/c1-13-8-4-2-3-7(5-8)6-11-9(14)12-10/h2-5H,6,10H2,1H3,(H2,11,12,14)
InChIKeyLRZUQRVCNUUELC-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.53
Rot. Bonds3

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

1-amino-3-[(3-methoxyphenyl)methyl]thiourea (PubChem CID 58338480) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-amino-3-[(3-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[(3-methoxyphenyl)methyl]thiourea
PubChem CID58338480
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name1-amino-3-[(3-methoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CNC(=S)NN)c1
InChIInChI=1S/C9H13N3OS/c1-13-8-4-2-3-7(5-8)6-11-9(14)12-10/h2-5H,6,10H2,1H3,(H2,11,12,14)
InChIKeyLRZUQRVCNUUELC-UHFFFAOYSA-N
XLogP0.53
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.53
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

1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3686008
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
N-(hydrazinylmethyl)-1-(3-methoxyphenyl)methanamine
CID 115260862
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9094238
N'-[(3-methoxyphenyl)methyl]-N-methyloxamide
CID 2206408
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
1-(4-cyclopentyloxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763171
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(3-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-amino-3-[(3-methoxyphenyl)methyl]thiourea (CID 58338480) is 1-amino-3-[(3-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-amino-3-[(3-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-amino-3-[(3-methoxyphenyl)methyl]thiourea is COc1cccc(CNC(=S)NN)c1.
What is the InChIKey of 1-amino-3-[(3-methoxyphenyl)methyl]thiourea?
The InChIKey is LRZUQRVCNUUELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-13-8-4-2-3-7(5-8)6-11-9(14)12-10/h2-5H,6,10H2,1H3,(H2,11,12,14).
What are the key properties of 1-amino-3-[(3-methoxyphenyl)methyl]thiourea?
1-amino-3-[(3-methoxyphenyl)methyl]thiourea has a molecular weight of 211.29 g/mol, XLogP of 0.53, 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-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 58338480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).