1-amino-3-[4-(methoxymethyl)phenyl]thiourea

C9H13N3OS — CID 130496417

IUPAC1-amino-3-[4-(methoxymethyl)phenyl]thiourea
SMILESCOCc1ccc(NC(=S)NN)cc1
InChIInChI=1S/C9H13N3OS/c1-13-6-7-2-4-8(5-3-7)11-9(14)12-10/h2-5H,6,10H2,1H3,(H2,11,12,14)
InChIKeyHVBDSCQGXMUCBV-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.99
Rot. Bonds3

About 1-amino-3-[4-(methoxymethyl)phenyl]thiourea

1-amino-3-[4-(methoxymethyl)phenyl]thiourea (PubChem CID 130496417) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-amino-3-[4-(methoxymethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[4-(methoxymethyl)phenyl]thiourea
PubChem CID130496417
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name1-amino-3-[4-(methoxymethyl)phenyl]thiourea
SMILESCOCc1ccc(NC(=S)NN)cc1
InChIInChI=1S/C9H13N3OS/c1-13-6-7-2-4-8(5-3-7)11-9(14)12-10/h2-5H,6,10H2,1H3,(H2,11,12,14)
InChIKeyHVBDSCQGXMUCBV-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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-amino-3-[4-(aminomethyl)phenyl]thiourea
CID 151819170
1-amino-3-(4-iodophenyl)thiourea
CID 2759372
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
3-bromo-N-[4-(methoxymethyl)phenyl]prop-2-ynamide
CID 130699539
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842
2-(1-aminocyclobutyl)-N-[4-(methoxymethyl)phenyl]acetamide
CID 114253141
N-(4-iodophenyl)-4-(methoxymethyl)benzamide
CID 8571988
3-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 114253146
(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid
CID 6389910
2-[4-(methoxymethyl)phenyl]propanehydrazide
CID 105351367

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(methoxymethyl)phenyl]thiourea?
The IUPAC name of 1-amino-3-[4-(methoxymethyl)phenyl]thiourea (CID 130496417) is 1-amino-3-[4-(methoxymethyl)phenyl]thiourea.
What is the SMILES notation for 1-amino-3-[4-(methoxymethyl)phenyl]thiourea?
The canonical SMILES for 1-amino-3-[4-(methoxymethyl)phenyl]thiourea is COCc1ccc(NC(=S)NN)cc1.
What is the InChIKey of 1-amino-3-[4-(methoxymethyl)phenyl]thiourea?
The InChIKey is HVBDSCQGXMUCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-13-6-7-2-4-8(5-3-7)11-9(14)12-10/h2-5H,6,10H2,1H3,(H2,11,12,14).
What are the key properties of 1-amino-3-[4-(methoxymethyl)phenyl]thiourea?
1-amino-3-[4-(methoxymethyl)phenyl]thiourea has a molecular weight of 211.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(methoxymethyl)phenyl]thiourea is sourced from PubChem (CID 130496417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).