1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea

C17H19Cl2N3O2S2 — CID 11676375

IUPAC1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C17H19Cl2N3O2S2/c1-10(21-22-17(25)20-6-3-7-24-2)12-9-26-16(15(12)23)11-4-5-13(18)14(19)8-11/h4-5,8-9,23H,3,6-7H2,1-2H3,(H2,20,22,25)/b21-10+
InChIKeyMTEGCMZGRBPIPW-UFFVCSGVSA-N
MW432.40 g/mol
LogP4.65
Rot. Bonds7

About 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea

1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea (PubChem CID 11676375) has the molecular formula C17H19Cl2N3O2S2 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea
PubChem CID11676375
Molecular FormulaC17H19Cl2N3O2S2
Molecular Weight432.40 g/mol
Exact Mass431.03
IUPAC Name1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C17H19Cl2N3O2S2/c1-10(21-22-17(25)20-6-3-7-24-2)12-9-26-16(15(12)23)11-4-5-13(18)14(19)8-11/h4-5,8-9,23H,3,6-7H2,1-2H3,(H2,20,22,25)/b21-10+
InChIKeyMTEGCMZGRBPIPW-UFFVCSGVSA-N
XLogP4.65
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea (CID 11676375) is 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea?
The InChIKey is MTEGCMZGRBPIPW-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2S2/c1-10(21-22-17(25)20-6-3-7-24-2)12-9-26-16(15(12)23)11-4-5-13(18)14(19)8-11/h4-5,8-9,23H,3,6-7H2,1-2H3,(H2,20,22,25)/b21-10+.
What are the key properties of 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea?
1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea has a molecular weight of 432.40 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 11676375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).