1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea

C12H15N3S — CID 4989240

IUPAC1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
SMILESCNC(=S)NN=C(C)C=Cc1ccccc1
InChIInChI=1S/C12H15N3S/c1-10(14-15-12(16)13-2)8-9-11-6-4-3-5-7-11/h3-9H,1-2H3,(H2,13,15,16)
InChIKeyQQHDEGOHXIUORV-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.17
Rot. Bonds3

About 1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea

1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea (PubChem CID 4989240) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
PubChem CID4989240
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
SMILESCNC(=S)NN=C(C)C=Cc1ccccc1
InChIInChI=1S/C12H15N3S/c1-10(14-15-12(16)13-2)8-9-11-6-4-3-5-7-11/h3-9H,1-2H3,(H2,13,15,16)
InChIKeyQQHDEGOHXIUORV-UHFFFAOYSA-N
XLogP2.17
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea
CID 5466074
1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea
CID 6043094
1-(3-chloro-2-methylphenyl)-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4230604
N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate
CID 7072066
N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]aniline
CID 6256661
N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide
CID 6321551
1,3-bis(1-phenylpent-1-en-3-ylideneamino)thiourea
CID 3005111
2,2-diphenyl-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 129431826
(E)-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazine
CID 92531836
(NE)-N-(4-phenylbut-3-en-2-ylidene)hydroxylamine
CID 6738838
(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazine
CID 92531835

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea?
The IUPAC name of 1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea (CID 4989240) is 1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea.
What is the SMILES notation for 1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea?
The canonical SMILES for 1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea is CNC(=S)NN=C(C)C=Cc1ccccc1.
What is the InChIKey of 1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea?
The InChIKey is QQHDEGOHXIUORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-10(14-15-12(16)13-2)8-9-11-6-4-3-5-7-11/h3-9H,1-2H3,(H2,13,15,16).
What are the key properties of 1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea?
1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea has a molecular weight of 233.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea is sourced from PubChem (CID 4989240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).