1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea

C16H17BrN4O2S — CID 6291658

IUPAC1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cc(Br)c(OCc2ccccn2)c(OC)c1
InChIInChI=1S/C16H17BrN4O2S/c1-18-16(24)21-20-9-11-7-13(17)15(14(8-11)22-2)23-10-12-5-3-4-6-19-12/h3-9H,10H2,1-2H3,(H2,18,21,24)/b20-9-
InChIKeyPMQRLKLCDQLBGL-UKWGHVSLSA-N
MW409.31 g/mol
LogP2.86
Rot. Bonds6

About 1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea

1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea (PubChem CID 6291658) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is 1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea
PubChem CID6291658
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cc(Br)c(OCc2ccccn2)c(OC)c1
InChIInChI=1S/C16H17BrN4O2S/c1-18-16(24)21-20-9-11-7-13(17)15(14(8-11)22-2)23-10-12-5-3-4-6-19-12/h3-9H,10H2,1-2H3,(H2,18,21,24)/b20-9-
InChIKeyPMQRLKLCDQLBGL-UKWGHVSLSA-N
XLogP2.86
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6872608
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 2789867
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea
CID 3648708
1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851535
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4234102
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
2-amino-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]benzamide
CID 110512103

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea (CID 6291658) is 1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C\c1cc(Br)c(OCc2ccccn2)c(OC)c1.
What is the InChIKey of 1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is PMQRLKLCDQLBGL-UKWGHVSLSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-18-16(24)21-20-9-11-7-13(17)15(14(8-11)22-2)23-10-12-5-3-4-6-19-12/h3-9H,10H2,1-2H3,(H2,18,21,24)/b20-9-.
What are the key properties of 1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea?
1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea has a molecular weight of 409.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6291658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).