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

C13H19N3OS — CID 3752376

IUPAC1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1ccc(OC)cc1
InChIInChI=1S/C13H19N3OS/c1-3-4-9-14-13(18)16-15-10-11-5-7-12(17-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H2,14,16,18)
InChIKeyNYUIZBQLOMBDMI-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.29
Rot. Bonds6

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

1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 3752376) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
PubChem CID3752376
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1ccc(OC)cc1
InChIInChI=1S/C13H19N3OS/c1-3-4-9-14-13(18)16-15-10-11-5-7-12(17-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H2,14,16,18)
InChIKeyNYUIZBQLOMBDMI-UHFFFAOYSA-N
XLogP2.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803675
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216342
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2728543
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
CID 3978201

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea (CID 3752376) is 1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea is CCCCNC(=S)NN=Cc1ccc(OC)cc1.
What is the InChIKey of 1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is NYUIZBQLOMBDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-4-9-14-13(18)16-15-10-11-5-7-12(17-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H2,14,16,18).
What are the key properties of 1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea?
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 265.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3752376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).