1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea

C19H22ClN3O2S — CID 110533003

IUPAC1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1cc(/C=N\NC(=S)NCc2ccccc2)cc(Cl)c1OCC
InChIInChI=1S/C19H22ClN3O2S/c1-3-24-17-11-15(10-16(20)18(17)25-4-2)13-22-23-19(26)21-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H2,21,23,26)/b22-13-
InChIKeyLNTPYCBEIDMJMQ-XKZIYDEJSA-N
MW391.92 g/mol
LogP4.14
Rot. Bonds8

About 1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea

1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea (PubChem CID 110533003) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
PubChem CID110533003
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1cc(/C=N\NC(=S)NCc2ccccc2)cc(Cl)c1OCC
InChIInChI=1S/C19H22ClN3O2S/c1-3-24-17-11-15(10-16(20)18(17)25-4-2)13-22-23-19(26)21-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H2,21,23,26)/b22-13-
InChIKeyLNTPYCBEIDMJMQ-XKZIYDEJSA-N
XLogP4.14
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
N-benzyl-N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 8900710
1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
CID 6883668
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 4038892
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-phenylmethanamine
CID 110839808
3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 9174443
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314
1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851414

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea (CID 110533003) is 1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea is CCOc1cc(/C=N\NC(=S)NCc2ccccc2)cc(Cl)c1OCC.
What is the InChIKey of 1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea?
The InChIKey is LNTPYCBEIDMJMQ-XKZIYDEJSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-3-24-17-11-15(10-16(20)18(17)25-4-2)13-22-23-19(26)21-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H2,21,23,26)/b22-13-.
What are the key properties of 1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea has a molecular weight of 391.92 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 110533003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).