1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea

C15H23N3S — CID 7612825

IUPAC1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C(/CCC)c1ccccc1
InChIInChI=1S/C15H23N3S/c1-3-5-12-16-15(19)18-17-14(9-4-2)13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3,(H2,16,18,19)/b17-14-
InChIKeyIXAKNBVPXBDGRT-VKAVYKQESA-N
MW277.44 g/mol
LogP3.45
Rot. Bonds7

About 1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea

1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea (PubChem CID 7612825) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea
PubChem CID7612825
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C(/CCC)c1ccccc1
InChIInChI=1S/C15H23N3S/c1-3-5-12-16-15(19)18-17-14(9-4-2)13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3,(H2,16,18,19)/b17-14-
InChIKeyIXAKNBVPXBDGRT-VKAVYKQESA-N
XLogP3.45
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenylpentylideneamino]-3-prop-2-enylthiourea
CID 8978817
1-phenyl-3-[(E)-1-phenylhexylideneamino]thiourea
CID 6391805
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612932
1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea
CID 8978742
1-(4-methylphenyl)-3-[(Z)-1-phenylpentylideneamino]thiourea
CID 6131885
1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea
CID 3253568
1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 18226943
N-(1-phenylpentylideneamino)octanamide
CID 4676930
N-(1-phenylpropylideneamino)pentanamide
CID 4996868
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
CID 9350356
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea (CID 7612825) is 1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea is CCCCNC(=S)N/N=C(/CCC)c1ccccc1.
What is the InChIKey of 1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea?
The InChIKey is IXAKNBVPXBDGRT-VKAVYKQESA-N. The full InChI is InChI=1S/C15H23N3S/c1-3-5-12-16-15(19)18-17-14(9-4-2)13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3,(H2,16,18,19)/b17-14-.
What are the key properties of 1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea?
1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea has a molecular weight of 277.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea is sourced from PubChem (CID 7612825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).