1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea

C9H12N4OS — CID 2728543

IUPAC1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(=S)NN)cc1
InChIInChI=1S/C9H12N4OS/c1-14-8-4-2-7(3-5-8)6-11-13-9(15)12-10/h2-6H,10H2,1H3,(H2,12,13,15)
InChIKeyALUNYGIHKGJPPK-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.37
Rot. Bonds3

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

1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 2728543) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
PubChem CID2728543
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(=S)NN)cc1
InChIInChI=1S/C9H12N4OS/c1-14-8-4-2-7(3-5-8)6-11-13-9(15)12-10/h2-6H,10H2,1H3,(H2,12,13,15)
InChIKeyALUNYGIHKGJPPK-UHFFFAOYSA-N
XLogP0.37
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803675
1-amino-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 55280342
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-(2-methoxy-5-methylphenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 6712826
1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 138376439
N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 2590460
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea (CID 2728543) is 1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(C=NNC(=S)NN)cc1.
What is the InChIKey of 1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is ALUNYGIHKGJPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-14-8-4-2-7(3-5-8)6-11-13-9(15)12-10/h2-6H,10H2,1H3,(H2,12,13,15).
What are the key properties of 1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea?
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 224.29 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2728543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).