1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea

C17H19ClN4O3S — CID 3610303

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2ccc(N3CCOCC3)o2)cc1Cl
InChIInChI=1S/C17H19ClN4O3S/c1-23-15-4-2-12(10-14(15)18)20-17(26)21-19-11-13-3-5-16(25-13)22-6-8-24-9-7-22/h2-5,10-11H,6-9H2,1H3,(H2,20,21,26)
InChIKeyKLZHBHDTUAAOAP-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.10
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea

1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea (PubChem CID 3610303) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea
PubChem CID3610303
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2ccc(N3CCOCC3)o2)cc1Cl
InChIInChI=1S/C17H19ClN4O3S/c1-23-15-4-2-12(10-14(15)18)20-17(26)21-19-11-13-3-5-16(25-13)22-6-8-24-9-7-22/h2-5,10-11H,6-9H2,1H3,(H2,20,21,26)
InChIKeyKLZHBHDTUAAOAP-UHFFFAOYSA-N
XLogP3.10
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_A(15)', '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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea (CID 3610303) is 1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea is COc1ccc(NC(=S)NN=Cc2ccc(N3CCOCC3)o2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea?
The InChIKey is KLZHBHDTUAAOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-23-15-4-2-12(10-14(15)18)20-17(26)21-19-11-13-3-5-16(25-13)22-6-8-24-9-7-22/h2-5,10-11H,6-9H2,1H3,(H2,20,21,26).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea?
1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea has a molecular weight of 394.88 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[(5-morpholin-4-ylfuran-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 3610303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).