1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea

C19H25N5OS2 — CID 7933831

IUPAC1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C(/C)c1ccc(OC)c(CSc2ncccn2)c1
InChIInChI=1S/C19H25N5OS2/c1-4-5-9-20-18(26)24-23-14(2)15-7-8-17(25-3)16(12-15)13-27-19-21-10-6-11-22-19/h6-8,10-12H,4-5,9,13H2,1-3H3,(H2,20,24,26)/b23-14-
InChIKeyQMFVFVDJLYEXGP-UCQKPKSFSA-N
MW403.58 g/mol
LogP3.77
Rot. Bonds9

About 1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea

1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea (PubChem CID 7933831) has the molecular formula C19H25N5OS2 and a molecular weight of 403.58 g/mol. Its IUPAC name is 1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea
PubChem CID7933831
Molecular FormulaC19H25N5OS2
Molecular Weight403.58 g/mol
Exact Mass403.15
IUPAC Name1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C(/C)c1ccc(OC)c(CSc2ncccn2)c1
InChIInChI=1S/C19H25N5OS2/c1-4-5-9-20-18(26)24-23-14(2)15-7-8-17(25-3)16(12-15)13-27-19-21-10-6-11-22-19/h6-8,10-12H,4-5,9,13H2,1-3H3,(H2,20,24,26)/b23-14-
InChIKeyQMFVFVDJLYEXGP-UCQKPKSFSA-N
XLogP3.77
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41294285
2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide
CID 4521127
1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 18226943
1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 3933047
1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea
CID 3253568
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411591
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea
CID 135445972
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
1-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-3-(3-trimethylsilylpropyl)thiourea
CID 177402804

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea (CID 7933831) is 1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea is CCCCNC(=S)N/N=C(/C)c1ccc(OC)c(CSc2ncccn2)c1.
What is the InChIKey of 1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea?
The InChIKey is QMFVFVDJLYEXGP-UCQKPKSFSA-N. The full InChI is InChI=1S/C19H25N5OS2/c1-4-5-9-20-18(26)24-23-14(2)15-7-8-17(25-3)16(12-15)13-27-19-21-10-6-11-22-19/h6-8,10-12H,4-5,9,13H2,1-3H3,(H2,20,24,26)/b23-14-.
What are the key properties of 1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea?
1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea has a molecular weight of 403.58 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 7933831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).